2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione

C11H14O3 — CID 90059428

IUPAC2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione
SMILESCCC(C(C)=O)=C1C(=O)CCCC1=O
InChIInChI=1S/C11H14O3/c1-3-8(7(2)12)11-9(13)5-4-6-10(11)14/h3-6H2,1-2H3
InChIKeyOYWSGMDLFBQYNV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.60
Rot. Bonds2

About 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione

2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione (PubChem CID 90059428) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione
PubChem CID90059428
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione
SMILESCCC(C(C)=O)=C1C(=O)CCCC1=O
InChIInChI=1S/C11H14O3/c1-3-8(7(2)12)11-9(13)5-4-6-10(11)14/h3-6H2,1-2H3
InChIKeyOYWSGMDLFBQYNV-UHFFFAOYSA-N
XLogP1.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(2-oxopentan-3-ylidene)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-oxopentan-3-ylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione (CID 90059428) is 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione is CCC(C(C)=O)=C1C(=O)CCCC1=O.
What is the InChIKey of 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione?
The InChIKey is OYWSGMDLFBQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-8(7(2)12)11-9(13)5-4-6-10(11)14/h3-6H2,1-2H3.
What are the key properties of 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione?
2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione has a molecular weight of 194.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopentan-3-ylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 90059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).