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Showing Compound 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene (FDB017818)

Record Information
Version1.0
Creation date2010-04-08 22:13:20 UTC
Update date2018-05-29 01:33:30 UTC
Primary IDFDB017818
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene
Description5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Based on a literature review very few articles have been published on 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene.
CAS Number1222-83-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.35ALOGPS
logP3.44ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.55 m³·mol⁻¹ChemAxon
Polarizability30.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H10O3S2
IUPAC name2-oxo-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate
InChI IdentifierInChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3
InChI KeyDTTMMEKKOHDZHY-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC(=O)C#CC1=CC=C(S1)C1=CC=CS1
Average Molecular Weight290.357
Monoisotopic Molecular Weight290.007135566
Classification
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBi- and oligothiophenes
Sub ClassNot Available
Direct ParentBi- and oligothiophenes
Alternative Parents
Substituents
  • Bithiophene
  • 2,5-disubstituted thiophene
  • Alpha-acyloxy ketone
  • Thiophene
  • Alpha,beta-unsaturated ketone
  • Heteroaromatic compound
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-6390000000-a703e07ce2d493a7135aSpectrum
Predicted GC-MS5-(4-Acetoxy-3-oxo-1-butynyl)-2,2'-bithiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0090000000-9f1d31b78d9dfae649cf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-1190000000-33a952358358fc1a70ec2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-7390000000-8f5c11eb1f9d42ae34db2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2090000000-6ab1c097b487792661782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4190000000-4614b7d2689a676cd5812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9110000000-522751047a26b6cd87fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-0090000000-5f5852d5f92ee139c6402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0090000000-143f367ae50bbb6558862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-1910000000-7f7f59c52ce6c0ce717c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ab243076771e8e2ae4e72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-9d97d8fdeca74c0ea8742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dr-0920000000-f96718b4fc62d8b6dcad2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777254
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID107985
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38459
CRC / DFC (Dictionary of Food Compounds) IDLBF05-Z:LBF09-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference