(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid

C18H32O2 — CID 5312304

IUPAC(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
SMILESCC(C)CC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,17H,4,6-8,10,12-16H2,1-2H3,(H,19,20)/b5-3-,11-9-
InChIKeyKKJAXBPWKAUMLB-IVCPHRBRSA-N
MW280.45 g/mol
LogP5.74
Rot. Bonds13

About (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid

(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid (PubChem CID 5312304) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
PubChem CID5312304
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
SMILESCC(C)CC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,17H,4,6-8,10,12-16H2,1-2H3,(H,19,20)/b5-3-,11-9-
InChIKeyKKJAXBPWKAUMLB-IVCPHRBRSA-N
XLogP5.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

18-methylnonadeca-8,11,14-trienoic acid
CID 78383919
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
17-methyloctadeca-5,9-dienoic acid
CID 75955144
henicosa-13,16,19-trienoic acid
CID 169277363
octacosa-20,23,26-trienoic acid
CID 169277364
nonacosa-21,24,27-trienoic acid
CID 169276996
tetradeca-5,8-dienedioic acid
CID 54091580
17-methyloctadeca-6,9,12,15-tetraenoic acid
CID 173274279

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid (CID 5312304) is (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid is CC(C)CC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid?
The InChIKey is KKJAXBPWKAUMLB-IVCPHRBRSA-N. The full InChI is InChI=1S/C18H32O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5,9,11,17H,4,6-8,10,12-16H2,1-2H3,(H,19,20)/b5-3-,11-9-.
What are the key properties of (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid?
(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid has a molecular weight of 280.45 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-16-methylheptadeca-9,12-dienoic acid is sourced from PubChem (CID 5312304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).