2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid

C16H18O3 — CID 146004410

IUPAC2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
SMILESCc1ccc(C(=O)C2=C(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C16H18O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyBEYKJLMTVCAGCO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.44
Rot. Bonds3

About 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid

2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid (PubChem CID 146004410) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
PubChem CID146004410
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
SMILESCc1ccc(C(=O)C2=C(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C16H18O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyBEYKJLMTVCAGCO-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43337407
2-(3,5-dimethoxybenzoyl)cyclohexene-1-carboxylic acid
CID 146004393
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
3,4-dihydro-2H-pyran-5-yl-(3,4-dimethylphenyl)methanone
CID 115798228
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
CID 39403757
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid
CID 146004281
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
(3,4-dimethylphenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725201

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid (CID 146004410) is 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid is Cc1ccc(C(=O)C2=C(C(=O)O)CCCC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid?
The InChIKey is BEYKJLMTVCAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid?
2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 146004410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).