6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid

C18H22O3 — CID 146004266

IUPAC6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C18H22O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h4-5,8-11,14-15H,6-7H2,1-3H3,(H,20,21)
InChIKeyFCMRRKGQHMNKGE-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.83
Rot. Bonds3

About 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid

6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 146004266) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID146004266
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C18H22O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h4-5,8-11,14-15H,6-7H2,1-3H3,(H,20,21)
InChIKeyFCMRRKGQHMNKGE-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572660
6-(3,4-difluorobenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 146004367
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 10925192
(2-aminocycloheptyl)-(4-tert-butylphenyl)methanone
CID 116595307
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid (CID 146004266) is 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid is CC(C)(C)c1ccc(C(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FCMRRKGQHMNKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h4-5,8-11,14-15H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylbenzoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 146004266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).