(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid

C19H32O2 — CID 174445218

IUPAC(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCC(C)CCC(=O)O
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,20,21)/b5-4-,8-7-,11-10-
InChIKeyZDDHXKKWKBJEBZ-YSTUJMKBSA-N
MW292.46 g/mol
LogP5.91
Rot. Bonds13

About (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid (PubChem CID 174445218) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid
PubChem CID174445218
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCC(C)CCC(=O)O
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,20,21)/b5-4-,8-7-,11-10-
InChIKeyZDDHXKKWKBJEBZ-YSTUJMKBSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.91
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'}

Analyze (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

(10E,13E)-20-hydroxy-4-methylicosa-10,13-dienoic acid
CID 18981404
16-hydroxy-4-methylhexadeca-8,11-dienoic acid
CID 54532471
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149
(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
CID 52921771
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid (CID 174445218) is (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCC(C)CCC(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid?
The InChIKey is ZDDHXKKWKBJEBZ-YSTUJMKBSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-19(20)21/h4-5,7-8,10-11,18H,3,6,9,12-17H2,1-2H3,(H,20,21)/b5-4-,8-7-,11-10-.
What are the key properties of (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-4-methyloctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 174445218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).