1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid

C12H13ClO4 — CID 117394982

IUPAC1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(O)c(O)c(Cl)c1C1(C(=O)O)CCC1
InChIInChI=1S/C12H13ClO4/c1-6-5-7(14)10(15)9(13)8(6)12(11(16)17)3-2-4-12/h5,14-15H,2-4H2,1H3,(H,16,17)
InChIKeySYDMYUNYJUKPIX-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.57
Rot. Bonds2

About 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid

1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117394982) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117394982
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1cc(O)c(O)c(Cl)c1C1(C(=O)O)CCC1
InChIInChI=1S/C12H13ClO4/c1-6-5-7(14)10(15)9(13)8(6)12(11(16)17)3-2-4-12/h5,14-15H,2-4H2,1H3,(H,16,17)
InChIKeySYDMYUNYJUKPIX-UHFFFAOYSA-N
XLogP2.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.57
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-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117394902
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117429684
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114289
1-(2-chloro-5-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84802653
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117454530
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117454294
1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789863
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid (CID 117394982) is 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid is Cc1cc(O)c(O)c(Cl)c1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is SYDMYUNYJUKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-6-5-7(14)10(15)9(13)8(6)12(11(16)17)3-2-4-12/h5,14-15H,2-4H2,1H3,(H,16,17).
What are the key properties of 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117394982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).