5,9-dimethyldeca-1,8-dien-3-one

C12H20O — CID 85299318

IUPAC5,9-dimethyldeca-1,8-dien-3-one
SMILESC=CC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h5,7,11H,1,6,8-9H2,2-4H3
InChIKeyKYOANJMZZGECEW-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds6

About 5,9-dimethyldeca-1,8-dien-3-one

5,9-dimethyldeca-1,8-dien-3-one (PubChem CID 85299318) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5,9-dimethyldeca-1,8-dien-3-one.

Molecular Properties

Compound Name5,9-dimethyldeca-1,8-dien-3-one
PubChem CID85299318
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5,9-dimethyldeca-1,8-dien-3-one
SMILESC=CC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h5,7,11H,1,6,8-9H2,2-4H3
InChIKeyKYOANJMZZGECEW-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methylnona-1,8-dien-3-one
CID 10582957
2,5,9-trimethyldeca-1,8-dien-3-one
CID 71382341
(6R,10R)-2,6,10,14-tetramethyl-7-methylidenepentadeca-2,13-dien-8-one
CID 11312339
5,9-dimethyldeca-1,8-diene
CID 12578605
N-ethyl-3,7-dimethyloct-6-enamide
CID 91172474
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
8,12-dimethyltridec-11-ene-3,6-dione
CID 138968115
(2R)-2,6-dimethylhept-5-en-1-amine
CID 163211564
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
[(5R)-2,5,9-trimethyl-3-oxodec-8-en-2-yl]phosphonic acid
CID 18605959
(9E)-6,10-dimethyldodeca-9,11-diene-2,4-dione
CID 132571018
(5Z)-11-hydroxy-5,9-dimethylundeca-1,5-dien-3-one
CID 162767085

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyldeca-1,8-dien-3-one?
The IUPAC name of 5,9-dimethyldeca-1,8-dien-3-one (CID 85299318) is 5,9-dimethyldeca-1,8-dien-3-one.
What is the SMILES notation for 5,9-dimethyldeca-1,8-dien-3-one?
The canonical SMILES for 5,9-dimethyldeca-1,8-dien-3-one is C=CC(=O)CC(C)CCC=C(C)C.
What is the InChIKey of 5,9-dimethyldeca-1,8-dien-3-one?
The InChIKey is KYOANJMZZGECEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h5,7,11H,1,6,8-9H2,2-4H3.
What are the key properties of 5,9-dimethyldeca-1,8-dien-3-one?
5,9-dimethyldeca-1,8-dien-3-one has a molecular weight of 180.29 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyldeca-1,8-dien-3-one is sourced from PubChem (CID 85299318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).