Mrv1652302042023132D          

 13 12  0  0  0  0            999 V2000
10024.557510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.274810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.988510024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.704210024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.419810024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.133410024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.849110024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.842710024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.127610024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.412810024.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910024.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.983110024.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.697910025.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4847

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

> <INCHI_KEY>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77572084328257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-enoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7297514663333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desenex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4847

> <NAME>
Undecylenic acid

> <CAS>
112-38-9

> <SYNONYMS>
10-Hendecenoic; 10-Hendecenoic acid; 10-Henedecenoic acid; 10-Undecylenic acid; 9-Undecenoic acid; 9-Undecylenic acid; Cruex; Declid; Desenex; FEMA 3247; N-Undecylenic acid; N-UNDECYLENIC ACID (10-1); Omega-Hendecenoic acid; Omega-Undecenoic acid; Renselin; Sevinon; Undec-10-enoic acid; UNDECEN-10-ACID-1; Undecenoic acid; Undecyl-10-enic acid; Undecylenate; Undecylenenic acid; Undecylenic acid, USAN; Undecylenic acids; Zinc undecylenate (undecylenic acid)

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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