2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H19ClO2 — CID 81021533

IUPAC2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClO2/c1-10-2-7-14(15(17)18)12(8-10)9-11-3-5-13(16)6-4-11/h3-6,10,12,14H,2,7-9H2,1H3,(H,17,18)
InChIKeyXSRGYSMYPOCVHX-UHFFFAOYSA-N
MW266.77 g/mol
LogP4.02
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81021533) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81021533
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClO2/c1-10-2-7-14(15(17)18)12(8-10)9-11-3-5-13(16)6-4-11/h3-6,10,12,14H,2,7-9H2,1H3,(H,17,18)
InChIKeyXSRGYSMYPOCVHX-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
CID 63072994
2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(2-chloro-6-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021366
2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 106870915
cis-(1R,2S)-2-[(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993212
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457
(2S)-3-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172570
4-methyl-2-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 81020795
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
trans-(1R,2R)-2-[(4-bromophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99939597

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 81021533) is 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is XSRGYSMYPOCVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-10-2-7-14(15(17)18)12(8-10)9-11-3-5-13(16)6-4-11/h3-6,10,12,14H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 266.77 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).