2,2-bis(prop-2-enyl)cyclohexane-1,3-dione

C12H16O2 — CID 11008759

IUPAC2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CCCC1=O
InChIInChI=1S/C12H16O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h3-4H,1-2,5-9H2
InChIKeyOIQBPCZUCUEHAT-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds4

About 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione

2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (PubChem CID 11008759) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
PubChem CID11008759
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
SMILESC=CCC1(CC=C)C(=O)CCCC1=O
InChIInChI=1S/C12H16O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h3-4H,1-2,5-9H2
InChIKeyOIQBPCZUCUEHAT-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-bis(prop-2-enyl)cyclohexane-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 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The IUPAC name of 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione (CID 11008759) is 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The canonical SMILES for 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione is C=CCC1(CC=C)C(=O)CCCC1=O.
What is the InChIKey of 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
The InChIKey is OIQBPCZUCUEHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8-12(9-4-2)10(13)6-5-7-11(12)14/h3-4H,1-2,5-9H2.
What are the key properties of 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione?
2,2-bis(prop-2-enyl)cyclohexane-1,3-dione has a molecular weight of 192.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)cyclohexane-1,3-dione is sourced from PubChem (CID 11008759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).