1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid

C13H16O4 — CID 117344786

IUPAC1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCC2)cc(O)c1O
InChIInChI=1S/C13H16O4/c1-8-6-9(7-10(14)11(8)15)13(12(16)17)4-2-3-5-13/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyWJQNIMROCQOBPI-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.30
Rot. Bonds2

About 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid

1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117344786) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117344786
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCCC2)cc(O)c1O
InChIInChI=1S/C13H16O4/c1-8-6-9(7-10(14)11(8)15)13(12(16)17)4-2-3-5-13/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyWJQNIMROCQOBPI-UHFFFAOYSA-N
XLogP2.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.30
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-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117458909
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
CID 117457683
1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481833
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117430241
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
CID 117442429
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-[3-(dimethylamino)-4,5-dimethylphenyl]cyclopentane-1-carboxylic acid
CID 117114182
5-(1-aminocyclohexyl)-3-methylbenzene-1,2-diol
CID 117316475
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid (CID 117344786) is 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid is Cc1cc(C2(C(=O)O)CCCC2)cc(O)c1O.
What is the InChIKey of 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is WJQNIMROCQOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-9(7-10(14)11(8)15)13(12(16)17)4-2-3-5-13/h6-7,14-15H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid?
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117344786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).