4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid

C17H22O3 — CID 24722485

IUPAC4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccccc1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22O3/c1-11(2)14-5-3-4-6-15(14)16(18)12-7-9-13(10-8-12)17(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyDMGDRRLSYISNSU-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.88
Rot. Bonds4

About 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid

4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 24722485) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID24722485
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccccc1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22O3/c1-11(2)14-5-3-4-6-15(14)16(18)12-7-9-13(10-8-12)17(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyDMGDRRLSYISNSU-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-(2-propan-2-ylphenyl)methanone
CID 53437883
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
2-[2-(cyclopropanecarbonyl)phenyl]propanenitrile
CID 23499878
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947801
4-[(2-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788003
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
cyclopropyl-(2-methylsulfanylphenyl)methanone
CID 24724093
cyclopropyl-(2-hydroxyphenyl)methanone
CID 14638095
4-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672180
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-(1-methylpiperidine-4-carbonyl)benzoic acid
CID 116836422

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid (CID 24722485) is 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid is CC(C)c1ccccc1C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is DMGDRRLSYISNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-11(2)14-5-3-4-6-15(14)16(18)12-7-9-13(10-8-12)17(19)20/h3-6,11-13H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid?
4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).