2,5,9-trimethyldeca-1,8-dien-3-one

C13H22O — CID 71382341

IUPAC2,5,9-trimethyldeca-1,8-dien-3-one
SMILESC=C(C)C(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-10(2)7-6-8-12(5)9-13(14)11(3)4/h7,12H,3,6,8-9H2,1-2,4-5H3
InChIKeyNGQCWPVAYXLOCM-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.90
Rot. Bonds6

About 2,5,9-trimethyldeca-1,8-dien-3-one

2,5,9-trimethyldeca-1,8-dien-3-one (PubChem CID 71382341) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2,5,9-trimethyldeca-1,8-dien-3-one.

Molecular Properties

Compound Name2,5,9-trimethyldeca-1,8-dien-3-one
PubChem CID71382341
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2,5,9-trimethyldeca-1,8-dien-3-one
SMILESC=C(C)C(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C13H22O/c1-10(2)7-6-8-12(5)9-13(14)11(3)4/h7,12H,3,6,8-9H2,1-2,4-5H3
InChIKeyNGQCWPVAYXLOCM-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.90
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

(6R,10R)-2,6,10,14-tetramethyl-7-methylidenepentadeca-2,13-dien-8-one
CID 11312339
5,9-dimethyldeca-1,8-dien-3-one
CID 85299318
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155
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
[(5R)-2,5,9-trimethyl-3-oxodec-8-en-2-yl]phosphonic acid
CID 18605959
5,9-dimethyldeca-1,8-diene
CID 12578605
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951
(2Z)-3-fluoro-5,9-dimethyldeca-2,8-dien-1-ol
CID 138375732
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967

Frequently Asked Questions

What is the IUPAC name of 2,5,9-trimethyldeca-1,8-dien-3-one?
The IUPAC name of 2,5,9-trimethyldeca-1,8-dien-3-one (CID 71382341) is 2,5,9-trimethyldeca-1,8-dien-3-one.
What is the SMILES notation for 2,5,9-trimethyldeca-1,8-dien-3-one?
The canonical SMILES for 2,5,9-trimethyldeca-1,8-dien-3-one is C=C(C)C(=O)CC(C)CCC=C(C)C.
What is the InChIKey of 2,5,9-trimethyldeca-1,8-dien-3-one?
The InChIKey is NGQCWPVAYXLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)7-6-8-12(5)9-13(14)11(3)4/h7,12H,3,6,8-9H2,1-2,4-5H3.
What are the key properties of 2,5,9-trimethyldeca-1,8-dien-3-one?
2,5,9-trimethyldeca-1,8-dien-3-one has a molecular weight of 194.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9-trimethyldeca-1,8-dien-3-one is sourced from PubChem (CID 71382341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).