1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid

C13H16O4 — CID 117344777

IUPAC1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(CO)c2O)CCCC1
InChIInChI=1S/C13H16O4/c14-8-9-4-3-5-10(11(9)15)13(12(16)17)6-1-2-7-13/h3-5,14-15H,1-2,6-8H2,(H,16,17)
InChIKeyOZJPFOZEJABIBD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.78
Rot. Bonds3

About 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid

1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117344777) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117344777
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(CO)c2O)CCCC1
InChIInChI=1S/C13H16O4/c14-8-9-4-3-5-10(11(9)15)13(12(16)17)6-1-2-7-13/h3-5,14-15H,1-2,6-8H2,(H,16,17)
InChIKeyOZJPFOZEJABIBD-UHFFFAOYSA-N
XLogP1.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic 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 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid (CID 117344777) is 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc(CO)c2O)CCCC1.
What is the InChIKey of 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is OZJPFOZEJABIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-8-9-4-3-5-10(11(9)15)13(12(16)17)6-1-2-7-13/h3-5,14-15H,1-2,6-8H2,(H,16,17).
What are the key properties of 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid?
1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117344777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).