(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione

C13H20O2 — CID 10443045

IUPAC(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione
SMILESCC(=O)/C(C)=C/CCC/C=C(\C)C(C)=O
InChIInChI=1S/C13H20O2/c1-10(12(3)14)8-6-5-7-9-11(2)13(4)15/h8-9H,5-7H2,1-4H3/b10-8+,11-9+
InChIKeyNQXMUKWFSVBWPH-GFULKKFKSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds6

About (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione

(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione (PubChem CID 10443045) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione.

Molecular Properties

Compound Name(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione
PubChem CID10443045
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione
SMILESCC(=O)/C(C)=C/CCC/C=C(\C)C(C)=O
InChIInChI=1S/C13H20O2/c1-10(12(3)14)8-6-5-7-9-11(2)13(4)15/h8-9H,5-7H2,1-4H3/b10-8+,11-9+
InChIKeyNQXMUKWFSVBWPH-GFULKKFKSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87072449

Frequently Asked Questions

What is the IUPAC name of (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione?
The IUPAC name of (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione (CID 10443045) is (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione.
What is the SMILES notation for (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione?
The canonical SMILES for (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione is CC(=O)/C(C)=C/CCC/C=C(\C)C(C)=O.
What is the InChIKey of (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione?
The InChIKey is NQXMUKWFSVBWPH-GFULKKFKSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(12(3)14)8-6-5-7-9-11(2)13(4)15/h8-9H,5-7H2,1-4H3/b10-8+,11-9+.
What are the key properties of (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione?
(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione has a molecular weight of 208.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione is sourced from PubChem (CID 10443045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).