1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

C17H23ClO2 — CID 106870540

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(C)cc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H23ClO2/c1-3-13-6-8-17(9-7-13,16(19)20)11-14-5-4-12(2)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyFEYBSYAHYNXEAC-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.86
Rot. Bonds4

About 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 106870540) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID106870540
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(C)cc2Cl)(C(=O)O)CC1
InChIInChI=1S/C17H23ClO2/c1-3-13-6-8-17(9-7-13,16(19)20)11-14-5-4-12(2)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,20)
InChIKeyFEYBSYAHYNXEAC-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 106870540) is 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2ccc(C)cc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is FEYBSYAHYNXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-3-13-6-8-17(9-7-13,16(19)20)11-14-5-4-12(2)10-15(14)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 294.82 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106870540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).