(16S)-16-methyloctadeca-5,9-dienoic acid

C19H34O2 — CID 162859481

IUPAC(16S)-16-methyloctadeca-5,9-dienoic acid
SMILESCC[C@H](C)CCCCCC=CCCC=CCCCC(=O)O
InChIInChI=1S/C19H34O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9,11,18H,3,5,7-8,10,12-17H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyRYYKVAYQZKMXOB-SFHVURJKSA-N
MW294.48 g/mol
LogP6.13
Rot. Bonds14

About (16S)-16-methyloctadeca-5,9-dienoic acid

(16S)-16-methyloctadeca-5,9-dienoic acid (PubChem CID 162859481) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (16S)-16-methyloctadeca-5,9-dienoic acid.

Molecular Properties

Compound Name(16S)-16-methyloctadeca-5,9-dienoic acid
PubChem CID162859481
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(16S)-16-methyloctadeca-5,9-dienoic acid
SMILESCC[C@H](C)CCCCCC=CCCC=CCCCC(=O)O
InChIInChI=1S/C19H34O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9,11,18H,3,5,7-8,10,12-17H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyRYYKVAYQZKMXOB-SFHVURJKSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.13
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

(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
CID 52921771
(Z,14S)-14-methylhexadec-9-enoic acid
CID 163004277
17-methyloctadeca-5,9-dienoic acid
CID 75955144
(18R)-18-methylicosanoic acid
CID 71587706
(Z)-19-methyltricos-9-enoic acid
CID 170905210
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
CID 52929822
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
11,15,19-trimethylicos-5-enoic acid
CID 75962648
(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid
CID 162859448
10-methyloctadec-6-enoic acid
CID 72542931
(Z,17R,18R)-17,18-dihydroxyicos-5-enoic acid
CID 131704448
(E)-5-methyloctadec-9-enoic acid
CID 129219195

Frequently Asked Questions

What is the IUPAC name of (16S)-16-methyloctadeca-5,9-dienoic acid?
The IUPAC name of (16S)-16-methyloctadeca-5,9-dienoic acid (CID 162859481) is (16S)-16-methyloctadeca-5,9-dienoic acid.
What is the SMILES notation for (16S)-16-methyloctadeca-5,9-dienoic acid?
The canonical SMILES for (16S)-16-methyloctadeca-5,9-dienoic acid is CC[C@H](C)CCCCCC=CCCC=CCCCC(=O)O.
What is the InChIKey of (16S)-16-methyloctadeca-5,9-dienoic acid?
The InChIKey is RYYKVAYQZKMXOB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9,11,18H,3,5,7-8,10,12-17H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (16S)-16-methyloctadeca-5,9-dienoic acid?
(16S)-16-methyloctadeca-5,9-dienoic acid has a molecular weight of 294.48 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16-methyloctadeca-5,9-dienoic acid is sourced from PubChem (CID 162859481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).