1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid

C13H15ClO4 — CID 117429667

IUPAC1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(O)cc(C)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C13H15ClO4/c1-7-6-8(15)11(18-2)10(14)9(7)13(12(16)17)4-3-5-13/h6,15H,3-5H2,1-2H3,(H,16,17)
InChIKeySBGANWXDBHLEGK-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.87
Rot. Bonds3

About 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid

1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117429667) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117429667
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1c(O)cc(C)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C13H15ClO4/c1-7-6-8(15)11(18-2)10(14)9(7)13(12(16)17)4-3-5-13/h6,15H,3-5H2,1-2H3,(H,16,17)
InChIKeySBGANWXDBHLEGK-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117394902
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117454530
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
1-(4-hydroxy-2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344763
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(3-hydroxy-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117317663

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid (CID 117429667) is 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid is COc1c(O)cc(C)c(C2(C(=O)O)CCC2)c1Cl.
What is the InChIKey of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is SBGANWXDBHLEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-7-6-8(15)11(18-2)10(14)9(7)13(12(16)17)4-3-5-13/h6,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 270.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117429667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).