Mrv0541 05061305342D
18 17 0 0 0 0 999 V2000
-8.0802 3.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6513 3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 3 0 0 0 0
5 4 1 0 0 0 0
6 5 3 0 0 0 0
7 6 1 0 0 0 0
8 7 3 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 2 1 0 0 0 0
17 16 2 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002843
> <DATABASE_NAME>
foodb
> <SMILES>
CC#CC#CC#C\C=C\C=C\CCCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+
> <INCHI_KEY>
CWMYRIMGSBQMJG-HULFFUFUSA-N
> <FORMULA>
C16H16O2
> <MOLECULAR_WEIGHT>
240.297
> <EXACT_MASS>
240.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
29.749834235543524
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E,6E)-tetradeca-4,6-dien-8,10,12-triyn-1-yl acetate
> <ALOGPS_LOGP>
4.52
> <JCHEM_LOGP>
3.722410687
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.993834092448847
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
77.6138
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E)-tetradeca-4,6-dien-8,10,12-triyn-1-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002843
> <GENERIC_NAME>
1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne
$$$$