3-methyldeca-3,5,7-triene-2,9-dione

C11H14O2 — CID 156581955

IUPAC3-methyldeca-3,5,7-triene-2,9-dione
SMILESCC(=O)C=CC=CC=C(C)C(C)=O
InChIInChI=1S/C11H14O2/c1-9(11(3)13)7-5-4-6-8-10(2)12/h4-8H,1-3H3
InChIKeyYQUHREITFGFSDL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds4

About 3-methyldeca-3,5,7-triene-2,9-dione

3-methyldeca-3,5,7-triene-2,9-dione (PubChem CID 156581955) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-methyldeca-3,5,7-triene-2,9-dione.

Molecular Properties

Compound Name3-methyldeca-3,5,7-triene-2,9-dione
PubChem CID156581955
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-methyldeca-3,5,7-triene-2,9-dione
SMILESCC(=O)C=CC=CC=C(C)C(C)=O
InChIInChI=1S/C11H14O2/c1-9(11(3)13)7-5-4-6-8-10(2)12/h4-8H,1-3H3
InChIKeyYQUHREITFGFSDL-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.22
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'}

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Related Compounds

2,5-Dimethyl-4-benzoquinone
CID 8718
Pseudoionone
CID 1757003
(E,E)-3,5-Octadien-2-one
CID 5352876
6-Methyl-3,5-heptadien-2-one
CID 5370101
6-Methylhepta-3,5-dien-2-one
CID 27971
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
CID 70291
2,6-Dimethyl-1,4-benzoquinone
CID 68241
Octa-3,5-dien-2-one
CID 181575
3,5-Heptadien-2-one
CID 643537
2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione
CID 10688
3-Methyl-3-penten-2-one, (3E)-
CID 5364579
6-Methyl-hepta-3,5-diene-2-one
CID 12510894

Frequently Asked Questions

What is the IUPAC name of 3-methyldeca-3,5,7-triene-2,9-dione?
The IUPAC name of 3-methyldeca-3,5,7-triene-2,9-dione (CID 156581955) is 3-methyldeca-3,5,7-triene-2,9-dione.
What is the SMILES notation for 3-methyldeca-3,5,7-triene-2,9-dione?
The canonical SMILES for 3-methyldeca-3,5,7-triene-2,9-dione is CC(=O)C=CC=CC=C(C)C(C)=O.
What is the InChIKey of 3-methyldeca-3,5,7-triene-2,9-dione?
The InChIKey is YQUHREITFGFSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(11(3)13)7-5-4-6-8-10(2)12/h4-8H,1-3H3.
What are the key properties of 3-methyldeca-3,5,7-triene-2,9-dione?
3-methyldeca-3,5,7-triene-2,9-dione has a molecular weight of 178.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldeca-3,5,7-triene-2,9-dione is sourced from PubChem (CID 156581955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).