4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid

C14H12Cl4O3 — CID 105349533

IUPAC4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C14H12Cl4O3/c1-5-2-6(7(3-5)14(20)21)13(19)10-8(15)4-9(16)11(17)12(10)18/h4-7H,2-3H2,1H3,(H,20,21)
InChIKeyCYDYJJTUPXSGRG-UHFFFAOYSA-N
MW370.06 g/mol
LogP5.23
Rot. Bonds3

About 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid

4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 105349533) has the molecular formula C14H12Cl4O3 and a molecular weight of 370.06 g/mol. Its IUPAC name is 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid
PubChem CID105349533
Molecular FormulaC14H12Cl4O3
Molecular Weight370.06 g/mol
Exact Mass367.95
IUPAC Name4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C14H12Cl4O3/c1-5-2-6(7(3-5)14(20)21)13(19)10-8(15)4-9(16)11(17)12(10)18/h4-7H,2-3H2,1H3,(H,20,21)
InChIKeyCYDYJJTUPXSGRG-UHFFFAOYSA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.06
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid (CID 105349533) is 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)C1.
What is the InChIKey of 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is CYDYJJTUPXSGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl4O3/c1-5-2-6(7(3-5)14(20)21)13(19)10-8(15)4-9(16)11(17)12(10)18/h4-7H,2-3H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid?
4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 370.06 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 105349533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).