2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid

C22H34O3 — CID 5281858

IUPAC2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
SMILESCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
InChIKeyYXHVCZZLWZYHSA-FPLPWBNLSA-N
MW346.51 g/mol
LogP6.50
Rot. Bonds14

About 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid

2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid (PubChem CID 5281858) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
PubChem CID5281858
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
SMILESCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
InChIKeyYXHVCZZLWZYHSA-FPLPWBNLSA-N
XLogP6.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid?
The IUPAC name of 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid (CID 5281858) is 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid?
The canonical SMILES for 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid is CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid?
The InChIKey is YXHVCZZLWZYHSA-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-.
What are the key properties of 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid?
2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid has a molecular weight of 346.51 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid is sourced from PubChem (CID 5281858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).