4-acetyl-5-ethylcyclohexene-1-carboxylic acid

C11H16O3 — CID 170391477

IUPAC4-acetyl-5-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CC(C(=O)O)=CCC1C(C)=O
InChIInChI=1S/C11H16O3/c1-3-8-6-9(11(13)14)4-5-10(8)7(2)12/h4,8,10H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyLLDYRGAPGCPMJN-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds3

About 4-acetyl-5-ethylcyclohexene-1-carboxylic acid

4-acetyl-5-ethylcyclohexene-1-carboxylic acid (PubChem CID 170391477) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-acetyl-5-ethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-5-ethylcyclohexene-1-carboxylic acid
PubChem CID170391477
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-acetyl-5-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CC(C(=O)O)=CCC1C(C)=O
InChIInChI=1S/C11H16O3/c1-3-8-6-9(11(13)14)4-5-10(8)7(2)12/h4,8,10H,3,5-6H2,1-2H3,(H,13,14)
InChIKeyLLDYRGAPGCPMJN-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-acetyl-5-ethylcyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Perillic Acid
CID 1256
(S)-Oleuropeic acid
CID 12313716
2,5-Norbornadiene-2,3-dicarboxylic acid
CID 139991
Oleuropeic acid
CID 188320
Pechueloic Acid
CID 24094149
(S)-(-)-Perillic acid
CID 2724160
Perillic Acid (-)
CID 5702197
Tessaric Acid
CID 14527134
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
(3aR,7S,7aS)-7-isobutyl-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
CID 10444703
Triptoquinone A
CID 132524

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-ethylcyclohexene-1-carboxylic acid?
The IUPAC name of 4-acetyl-5-ethylcyclohexene-1-carboxylic acid (CID 170391477) is 4-acetyl-5-ethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-5-ethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 4-acetyl-5-ethylcyclohexene-1-carboxylic acid is CCC1CC(C(=O)O)=CCC1C(C)=O.
What is the InChIKey of 4-acetyl-5-ethylcyclohexene-1-carboxylic acid?
The InChIKey is LLDYRGAPGCPMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8-6-9(11(13)14)4-5-10(8)7(2)12/h4,8,10H,3,5-6H2,1-2H3,(H,13,14).
What are the key properties of 4-acetyl-5-ethylcyclohexene-1-carboxylic acid?
4-acetyl-5-ethylcyclohexene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-ethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 170391477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).