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

C16H21ClO2 — CID 65392667

IUPAC1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C16H21ClO2/c1-2-12-6-8-16(9-7-12,15(18)19)11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,19)
InChIKeyLBHRJKVZSBNLEI-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.55
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 65392667) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID65392667
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C16H21ClO2/c1-2-12-6-8-16(9-7-12,15(18)19)11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,19)
InChIKeyLBHRJKVZSBNLEI-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-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
[1-[(3-chlorophenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65392864
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
CID 63403119
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 65392667) is 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2cccc(Cl)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is LBHRJKVZSBNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-2-12-6-8-16(9-7-12,15(18)19)11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(3-chlorophenyl)methyl]-4-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-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65392667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).