2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione

C13H18O3 — CID 71524529

IUPAC2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(CCC(C)=O)C(=O)CCCC1=O
InChIInChI=1S/C13H18O3/c1-3-8-13(9-7-10(2)14)11(15)5-4-6-12(13)16/h3H,1,4-9H2,2H3
InChIKeyKOCCAXYGWDWGBK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione

2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione (PubChem CID 71524529) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione
PubChem CID71524529
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione
SMILESC=CCC1(CCC(C)=O)C(=O)CCCC1=O
InChIInChI=1S/C13H18O3/c1-3-8-13(9-7-10(2)14)11(15)5-4-6-12(13)16/h3H,1,4-9H2,2H3
InChIKeyKOCCAXYGWDWGBK-UHFFFAOYSA-N
XLogP2.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione?
The IUPAC name of 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione (CID 71524529) is 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione?
The canonical SMILES for 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione is C=CCC1(CCC(C)=O)C(=O)CCCC1=O.
What is the InChIKey of 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione?
The InChIKey is KOCCAXYGWDWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-13(9-7-10(2)14)11(15)5-4-6-12(13)16/h3H,1,4-9H2,2H3.
What are the key properties of 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione?
2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione has a molecular weight of 222.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-2-prop-2-enylcyclohexane-1,3-dione is sourced from PubChem (CID 71524529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).