(Z)-2-(4-phenylphenyl)octadec-9-enoic acid

C30H42O2 — CID 163591600

IUPAC(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(30(31)32)28-24-22-27(23-25-28)26-19-16-15-17-20-26/h9-10,15-17,19-20,22-25,29H,2-8,11-14,18,21H2,1H3,(H,31,32)/b10-9-
InChIKeyGPYORPMREFCFME-KTKRTIGZSA-N
MW434.66 g/mol
LogP9.17
Rot. Bonds17

About (Z)-2-(4-phenylphenyl)octadec-9-enoic acid

(Z)-2-(4-phenylphenyl)octadec-9-enoic acid (PubChem CID 163591600) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is (Z)-2-(4-phenylphenyl)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
PubChem CID163591600
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(30(31)32)28-24-22-27(23-25-28)26-19-16-15-17-20-26/h9-10,15-17,19-20,22-25,29H,2-8,11-14,18,21H2,1H3,(H,31,32)/b10-9-
InChIKeyGPYORPMREFCFME-KTKRTIGZSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 59.17
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

(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-pyridin-2-yloctadec-9-enoic acid
CID 67887728
2-(4-formylphenyl)octanoic acid
CID 141188733
2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-phenylphenyl)octadec-9-enoic acid?
The IUPAC name of (Z)-2-(4-phenylphenyl)octadec-9-enoic acid (CID 163591600) is (Z)-2-(4-phenylphenyl)octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-(4-phenylphenyl)octadec-9-enoic acid?
The canonical SMILES for (Z)-2-(4-phenylphenyl)octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-2-(4-phenylphenyl)octadec-9-enoic acid?
The InChIKey is GPYORPMREFCFME-KTKRTIGZSA-N. The full InChI is InChI=1S/C30H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-29(30(31)32)28-24-22-27(23-25-28)26-19-16-15-17-20-26/h9-10,15-17,19-20,22-25,29H,2-8,11-14,18,21H2,1H3,(H,31,32)/b10-9-.
What are the key properties of (Z)-2-(4-phenylphenyl)octadec-9-enoic acid?
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid has a molecular weight of 434.66 g/mol, XLogP of 9.17, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-phenylphenyl)octadec-9-enoic acid is sourced from PubChem (CID 163591600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).