4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C16H20O3 — CID 24722573

IUPAC4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(=O)CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H20O3/c1-11-3-2-4-14(9-11)15(17)10-12-5-7-13(8-6-12)16(18)19/h2-4,9,12-13H,5-8,10H2,1H3,(H,18,19)
InChIKeyLQEPLZMZOHBRGP-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 24722573) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID24722573
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(=O)CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H20O3/c1-11-3-2-4-14(9-11)15(17)10-12-5-7-13(8-6-12)16(18)19/h2-4,9,12-13H,5-8,10H2,1H3,(H,18,19)
InChIKeyLQEPLZMZOHBRGP-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91654759
2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
cis-(1R,3S)-3-phenacylcyclopentane-1-carboxylic acid
CID 24722332
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974
2-(1,3-dioxolan-2-yl)-1-(3-methylphenyl)ethanone
CID 66570584
4-(2-oxo-2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 142888407
3-[cyclopropylmethyl(methyl)amino]-1-(3-methylphenyl)propan-1-one
CID 62630543
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
2-[(1S)-2-(3-methylbenzoyl)cyclohex-2-en-1-yl]-1-(3-methylphenyl)ethanone
CID 122385088
3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436295
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 24722573) is 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is Cc1cccc(C(=O)CC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LQEPLZMZOHBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-3-2-4-14(9-11)15(17)10-12-5-7-13(8-6-12)16(18)19/h2-4,9,12-13H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).