1.0
2019-10-15 19:55:18 UTC
2019-10-15 19:55:18 UTC
FDB093609
3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
C12H16O5
240.2524
240.099773622
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
WMCQWXZMVIETAO-UHFFFAOYSA-N
belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
Furanoid fatty acids
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Aromatic heteromonocyclic compounds
Carbonyl compounds
Carboxylic acids
Dicarboxylic acids and derivatives
Furan-3-carboxylic acids
Furoic acids
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Oxacyclic compounds
Aromatic heteromonocyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Dicarboxylic acid or derivatives
Furan
Furan-3-carboxylic acid
Furan-3-carboxylic acid or derivatives
Furanoid fatty acid
Furoic acid
Furoic acid or derivatives
Heteroaromatic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Heterocyclic fatty acids
dicarboxylic acid
furoic acid
logp
1.68
logs
-3.04
solubility
2.17e-01 g/l
logp
2.3
pka_strongest_acidic
3.87
pka_strongest_basic
-2.9
iupac
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
average_mass
240.2524
mono_mass
240.099773622
smiles
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1
formula
C12H16O5
inchi
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
inchikey
WMCQWXZMVIETAO-UHFFFAOYSA-N
polar_surface_area
87.74
refractivity
61.08
polarizability
25.26
rotatable_bond_count
6
acceptor_count
4
donor_count
2
physiological_charge
-2
formal_charge
0
Specdb::NmrOneD
272978
Specdb::NmrOneD
272979
Specdb::NmrOneD
272980
Specdb::NmrOneD
272981
Specdb::NmrOneD
272982
Specdb::NmrOneD
272983
Specdb::NmrOneD
272984
Specdb::NmrOneD
272985
Specdb::NmrOneD
272986
Specdb::NmrOneD
272987
Specdb::NmrOneD
272988
Specdb::NmrOneD
272989
Specdb::NmrOneD
272990
Specdb::NmrOneD
272991
Specdb::NmrOneD
272992
Specdb::NmrOneD
272993
Specdb::NmrOneD
272994
Specdb::NmrOneD
272995
Specdb::NmrOneD
272996
Specdb::NmrOneD
272997
Specdb::CMs
34677
Specdb::CMs
48638
Specdb::CMs
156999
Specdb::MsMs
96312
Specdb::MsMs
96313
Specdb::MsMs
96314
Specdb::MsMs
160764
Specdb::MsMs
160765
Specdb::MsMs
160766
Specdb::MsMs
438676
Specdb::MsMs
439949
Specdb::MsMs
450229
Specdb::MsMs
450230
Specdb::MsMs
2750503
Specdb::MsMs
2750504
Specdb::MsMs
2750505
Specdb::MsMs
2927608
Specdb::MsMs
2927609
Specdb::MsMs
2927610
FOBI:030651