1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid

C14H17ClO3 — CID 117114289

IUPAC1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1c(C)c(C2(C(=O)O)CCC2)c(C)c(Cl)c1O
InChIInChI=1S/C14H17ClO3/c1-7-8(2)12(16)11(15)9(3)10(7)14(13(17)18)5-4-6-14/h16H,4-6H2,1-3H3,(H,17,18)
InChIKeyVPBYLOWWFILLJJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.48
Rot. Bonds2

About 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid

1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117114289) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117114289
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1c(C)c(C2(C(=O)O)CCC2)c(C)c(Cl)c1O
InChIInChI=1S/C14H17ClO3/c1-7-8(2)12(16)11(15)9(3)10(7)14(13(17)18)5-4-6-14/h16H,4-6H2,1-3H3,(H,17,18)
InChIKeyVPBYLOWWFILLJJ-UHFFFAOYSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114291
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114294
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117429684
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
CID 117114036
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid (CID 117114289) is 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid is Cc1c(C)c(C2(C(=O)O)CCC2)c(C)c(Cl)c1O.
What is the InChIKey of 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is VPBYLOWWFILLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-7-8(2)12(16)11(15)9(3)10(7)14(13(17)18)5-4-6-14/h16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid?
1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).