1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid

C13H15ClO4 — CID 117429684

IUPAC1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1c(Cl)cc(O)c(O)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H15ClO4/c1-7-8(14)6-9(15)11(16)10(7)13(12(17)18)4-2-3-5-13/h6,15-16H,2-5H2,1H3,(H,17,18)
InChIKeyYOVYOQYJNFSIFO-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.96
Rot. Bonds2

About 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid

1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117429684) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117429684
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1c(Cl)cc(O)c(O)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C13H15ClO4/c1-7-8(14)6-9(15)11(16)10(7)13(12(17)18)4-2-3-5-13/h6,15-16H,2-5H2,1H3,(H,17,18)
InChIKeyYOVYOQYJNFSIFO-UHFFFAOYSA-N
XLogP2.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117363584
1-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117425405
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114289
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117498418
1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
CID 117114036

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid (CID 117429684) is 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid is Cc1c(Cl)cc(O)c(O)c1C1(C(=O)O)CCCC1.
What is the InChIKey of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is YOVYOQYJNFSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-7-8(14)6-9(15)11(16)10(7)13(12(17)18)4-2-3-5-13/h6,15-16H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid?
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 270.71 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117429684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).