(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid

C18H30O2 — CID 168749468

IUPAC(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
SMILESCC(C)C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h4-7,11,13,17H,3,8-10,12,14-16H2,1-2H3,(H,19,20)/b6-4-,7-5-,13-11-
InChIKeyYFSMCQPXHRSSCM-FSBKEEGASA-N
MW278.44 g/mol
LogP5.52
Rot. Bonds12

About (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid

(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid (PubChem CID 168749468) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid.

Molecular Properties

Compound Name(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
PubChem CID168749468
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
SMILESCC(C)C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h4-7,11,13,17H,3,8-10,12,14-16H2,1-2H3,(H,19,20)/b6-4-,7-5-,13-11-
InChIKeyYFSMCQPXHRSSCM-FSBKEEGASA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.52
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

8-methylnon-5-enoic acid
CID 73188771
(9Z,12Z)-16-methylheptadeca-9,12-dienoic acid
CID 5312304
18-methylnonadeca-8,11,14-trienoic acid
CID 78383919
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
nonacosa-21,24,27-trienoic acid
CID 169276996
tetradeca-5,8-dienedioic acid
CID 54091580
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
CID 51659266
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
17-methyloctadeca-6,9,12,15-tetraenoic acid
CID 173274279

Frequently Asked Questions

What is the IUPAC name of (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid?
The IUPAC name of (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid (CID 168749468) is (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid.
What is the SMILES notation for (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid?
The canonical SMILES for (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid is CC(C)C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.
What is the InChIKey of (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid?
The InChIKey is YFSMCQPXHRSSCM-FSBKEEGASA-N. The full InChI is InChI=1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h4-7,11,13,17H,3,8-10,12,14-16H2,1-2H3,(H,19,20)/b6-4-,7-5-,13-11-.
What are the key properties of (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid?
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid is sourced from PubChem (CID 168749468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).