4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid

C26H38O5 — CID 174600003

IUPAC4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)31-26(30)23-20-18-22(19-21-23)25(28)29/h9-10,18-21H,2-8,11-17H2,1H3,(H,28,29)/b10-9-
InChIKeyMLFUCFDZINZQPX-KTKRTIGZSA-N
MW430.59 g/mol
LogP7.11
Rot. Bonds17

About 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid

4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid (PubChem CID 174600003) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
PubChem CID174600003
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)31-26(30)23-20-18-22(19-21-23)25(28)29/h9-10,18-21H,2-8,11-17H2,1H3,(H,28,29)/b10-9-
InChIKeyMLFUCFDZINZQPX-KTKRTIGZSA-N
XLogP7.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
hexanoyl 4-methylbenzoate
CID 154360764
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid?
The IUPAC name of 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid (CID 174600003) is 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid.
What is the SMILES notation for 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid?
The canonical SMILES for 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid?
The InChIKey is MLFUCFDZINZQPX-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)31-26(30)23-20-18-22(19-21-23)25(28)29/h9-10,18-21H,2-8,11-17H2,1H3,(H,28,29)/b10-9-.
What are the key properties of 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid?
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid has a molecular weight of 430.59 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid is sourced from PubChem (CID 174600003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).