(Z)-2-benzoyloctadec-9-enoic acid

C25H38O3 — CID 21160333

IUPAC(Z)-2-benzoyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(25(27)28)24(26)22-19-16-15-17-20-22/h9-10,15-17,19-20,23H,2-8,11-14,18,21H2,1H3,(H,27,28)/b10-9-
InChIKeyOGTIPCXZAZXPKU-KTKRTIGZSA-N
MW386.58 g/mol
LogP7.22
Rot. Bonds17

About (Z)-2-benzoyloctadec-9-enoic acid

(Z)-2-benzoyloctadec-9-enoic acid (PubChem CID 21160333) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (Z)-2-benzoyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzoyloctadec-9-enoic acid
PubChem CID21160333
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(Z)-2-benzoyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(25(27)28)24(26)22-19-16-15-17-20-22/h9-10,15-17,19-20,23H,2-8,11-14,18,21H2,1H3,(H,27,28)/b10-9-
InChIKeyOGTIPCXZAZXPKU-KTKRTIGZSA-N
XLogP7.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzoyloctadec-9-enoic acid?
The IUPAC name of (Z)-2-benzoyloctadec-9-enoic acid (CID 21160333) is (Z)-2-benzoyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-benzoyloctadec-9-enoic acid?
The canonical SMILES for (Z)-2-benzoyloctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzoyloctadec-9-enoic acid?
The InChIKey is OGTIPCXZAZXPKU-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(25(27)28)24(26)22-19-16-15-17-20-22/h9-10,15-17,19-20,23H,2-8,11-14,18,21H2,1H3,(H,27,28)/b10-9-.
What are the key properties of (Z)-2-benzoyloctadec-9-enoic acid?
(Z)-2-benzoyloctadec-9-enoic acid has a molecular weight of 386.58 g/mol, XLogP of 7.22, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzoyloctadec-9-enoic acid is sourced from PubChem (CID 21160333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).