3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17ClO3 — CID 53436295

IUPAC3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClO3/c16-13-6-2-4-11(9-13)14(17)8-10-3-1-5-12(7-10)15(18)19/h2,4,6,9-10,12H,1,3,5,7-8H2,(H,18,19)
InChIKeyDFBMXSVOJDRHTE-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.80
Rot. Bonds4

About 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 53436295) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID53436295
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCCC(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClO3/c16-13-6-2-4-11(9-13)14(17)8-10-3-1-5-12(7-10)15(18)19/h2,4,6,9-10,12H,1,3,5,7-8H2,(H,18,19)
InChIKeyDFBMXSVOJDRHTE-UHFFFAOYSA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenacylcyclohexane-1-carboxylic acid
CID 53436258
3-[2-(2-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436283
cis-(1R,3S)-3-phenacylcyclopentane-1-carboxylic acid
CID 24722332
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533
2-(3-ethylcyclohexyl)-1-phenylethanone
CID 79428507
4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722573
cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53471384
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
CID 65066383
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 53436295) is 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1CCCC(C(=O)O)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is DFBMXSVOJDRHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c16-13-6-2-4-11(9-13)14(17)8-10-3-1-5-12(7-10)15(18)19/h2,4,6,9-10,12H,1,3,5,7-8H2,(H,18,19).
What are the key properties of 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53436295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).