1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid

C16H21ClO2 — CID 65402506

IUPAC1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H21ClO2/c1-2-12-4-3-9-16(10-12,15(18)19)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyGCIWDJMLXQNLDD-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.55
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid

1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 65402506) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
PubChem CID65402506
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCCC(Cc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H21ClO2/c1-2-12-4-3-9-16(10-12,15(18)19)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyGCIWDJMLXQNLDD-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
CID 65491186
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 65409274
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
3-ethyl-1-(2-thiophen-2-ylethyl)cyclohexane-1-carboxylic acid
CID 65402707

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid (CID 65402506) is 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is CCC1CCCC(Cc2ccc(Cl)cc2)(C(=O)O)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is GCIWDJMLXQNLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-2-12-4-3-9-16(10-12,15(18)19)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 280.79 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65402506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).