6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H18O3 — CID 2826754

IUPAC6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)
InChIKeyNTBMZRJTZGTJRB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.32
Rot. Bonds3

About 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2826754) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2826754
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)
InChIKeyNTBMZRJTZGTJRB-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2826754) is 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NTBMZRJTZGTJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2826754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).