(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid

C24H34O2 — CID 141172455

IUPAC(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h3-4,6-7,9-10,15-17,19-20,23H,2,5,8,11-14,18,21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-
InChIKeyCNSGGIGJJMKGNM-PDBXOOCHSA-N
MW354.53 g/mol
LogP7.05
Rot. Bonds14

About (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid (PubChem CID 141172455) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
PubChem CID141172455
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h3-4,6-7,9-10,15-17,19-20,23H,2,5,8,11-14,18,21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-
InChIKeyCNSGGIGJJMKGNM-PDBXOOCHSA-N
XLogP7.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 57.05
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)-2-phenyloctadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
7-methyl-2-phenyloctanoic acid
CID 83162771
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
2-phenyloctadecanedioic acid
CID 23016344
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
6-iodo-2-phenylheptanoic acid
CID 134916337
2-pyridin-2-yloctadec-9-enoic acid
CID 67887728
(2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate
CID 118505519

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid (CID 141172455) is (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid?
The InChIKey is CNSGGIGJJMKGNM-PDBXOOCHSA-N. The full InChI is InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h3-4,6-7,9-10,15-17,19-20,23H,2,5,8,11-14,18,21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-.
What are the key properties of (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid has a molecular weight of 354.53 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 141172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).