9,9-dimethylundeca-4,6-diene-3,8-dione

C13H20O2 — CID 91090491

IUPAC9,9-dimethylundeca-4,6-diene-3,8-dione
SMILESCCC(=O)C=CC=CC(=O)C(C)(C)CC
InChIInChI=1S/C13H20O2/c1-5-11(14)9-7-8-10-12(15)13(3,4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyREUAUSWSJUSXDA-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds6

About 9,9-dimethylundeca-4,6-diene-3,8-dione

9,9-dimethylundeca-4,6-diene-3,8-dione (PubChem CID 91090491) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 9,9-dimethylundeca-4,6-diene-3,8-dione.

Molecular Properties

Compound Name9,9-dimethylundeca-4,6-diene-3,8-dione
PubChem CID91090491
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name9,9-dimethylundeca-4,6-diene-3,8-dione
SMILESCCC(=O)C=CC=CC(=O)C(C)(C)CC
InChIInChI=1S/C13H20O2/c1-5-11(14)9-7-8-10-12(15)13(3,4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyREUAUSWSJUSXDA-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethylundeca-4,6-diene-3,8-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 9,9-dimethylundeca-4,6-diene-3,8-dione?
The IUPAC name of 9,9-dimethylundeca-4,6-diene-3,8-dione (CID 91090491) is 9,9-dimethylundeca-4,6-diene-3,8-dione.
What is the SMILES notation for 9,9-dimethylundeca-4,6-diene-3,8-dione?
The canonical SMILES for 9,9-dimethylundeca-4,6-diene-3,8-dione is CCC(=O)C=CC=CC(=O)C(C)(C)CC.
What is the InChIKey of 9,9-dimethylundeca-4,6-diene-3,8-dione?
The InChIKey is REUAUSWSJUSXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-11(14)9-7-8-10-12(15)13(3,4)6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of 9,9-dimethylundeca-4,6-diene-3,8-dione?
9,9-dimethylundeca-4,6-diene-3,8-dione has a molecular weight of 208.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethylundeca-4,6-diene-3,8-dione is sourced from PubChem (CID 91090491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).