1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid

C14H15ClO4 — CID 117454294

IUPAC1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
SMILESCc1cc2c(c(Cl)c1C1(C(=O)O)CCCC1)OCO2
InChIInChI=1S/C14H15ClO4/c1-8-6-9-12(19-7-18-9)11(15)10(8)14(13(16)17)4-2-3-5-14/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyJHZZEAZRPOQNJE-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.27
Rot. Bonds2

About 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid

1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 117454294) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
PubChem CID117454294
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
SMILESCc1cc2c(c(Cl)c1C1(C(=O)O)CCCC1)OCO2
InChIInChI=1S/C14H15ClO4/c1-8-6-9-12(19-7-18-9)11(15)10(8)14(13(16)17)4-2-3-5-14/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyJHZZEAZRPOQNJE-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84790513
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117454530
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789863
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid (CID 117454294) is 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid is Cc1cc2c(c(Cl)c1C1(C(=O)O)CCCC1)OCO2.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is JHZZEAZRPOQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-8-6-9-12(19-7-18-9)11(15)10(8)14(13(16)17)4-2-3-5-14/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid?
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117454294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).