6-propanoylcyclohex-3-ene-1-carboxylic acid

C10H14O3 — CID 89112270

IUPAC6-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C10H14O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-4,7-8H,2,5-6H2,1H3,(H,12,13)
InChIKeyFNUSENHZNRDPLX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds3

About 6-propanoylcyclohex-3-ene-1-carboxylic acid

6-propanoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 89112270) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-propanoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-propanoylcyclohex-3-ene-1-carboxylic acid
PubChem CID89112270
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-propanoylcyclohex-3-ene-1-carboxylic acid
SMILESCCC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C10H14O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-4,7-8H,2,5-6H2,1H3,(H,12,13)
InChIKeyFNUSENHZNRDPLX-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-propanoylcyclohex-3-ene-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

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
2-propanoylcyclopropane-1-carboxylic acid
CID 68524876
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
4-propanoylthiolane-3-carboxylic acid
CID 134192970
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
CID 70124852
4-fluoro-2-propanoylcyclopentane-1-carboxylic acid
CID 130417348
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39202618
1-[(1S,2R)-2-methylcyclopropyl]propan-1-one
CID 124509499
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957

Frequently Asked Questions

What is the IUPAC name of 6-propanoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-propanoylcyclohex-3-ene-1-carboxylic acid (CID 89112270) is 6-propanoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-propanoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-propanoylcyclohex-3-ene-1-carboxylic acid is CCC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-propanoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is FNUSENHZNRDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-4,7-8H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 6-propanoylcyclohex-3-ene-1-carboxylic acid?
6-propanoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propanoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 89112270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).