3,6-dimethylhept-1-en-4-one

C9H16O — CID 10374543

IUPAC3,6-dimethylhept-1-en-4-one
SMILESC=CC(C)C(=O)CC(C)C
InChIInChI=1S/C9H16O/c1-5-8(4)9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyVKQJRAKBRGBULB-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds4

About 3,6-dimethylhept-1-en-4-one

3,6-dimethylhept-1-en-4-one (PubChem CID 10374543) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,6-dimethylhept-1-en-4-one.

Molecular Properties

Compound Name3,6-dimethylhept-1-en-4-one
PubChem CID10374543
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,6-dimethylhept-1-en-4-one
SMILESC=CC(C)C(=O)CC(C)C
InChIInChI=1S/C9H16O/c1-5-8(4)9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKeyVKQJRAKBRGBULB-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexadec-1-en-4-one
CID 15633952
1,1-dichloro-4-methylpentan-2-one
CID 5323818
(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione
CID 177343781
2,5-dimethylheptan-4-one
CID 12580686
3-methylbutanoic acid;prop-2-enamide
CID 146306740
2,4,7-trimethyloctane-3,5-dione
CID 559050
(5R)-2,5,8-trimethylnon-7-en-4-one
CID 15382477
4,7-dimethyl-5-oxooctanal
CID 57274522
5-(cyclopentylmethyl)-2-methyloct-7-en-4-one
CID 59143489
2,7-dimethyl-5-propan-2-yloctan-4-one
CID 140579631
2,5-dimethyloctan-4-one
CID 88817499
2-amino-1-hydroxy-5-methylhexan-3-one
CID 116920589

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhept-1-en-4-one?
The IUPAC name of 3,6-dimethylhept-1-en-4-one (CID 10374543) is 3,6-dimethylhept-1-en-4-one.
What is the SMILES notation for 3,6-dimethylhept-1-en-4-one?
The canonical SMILES for 3,6-dimethylhept-1-en-4-one is C=CC(C)C(=O)CC(C)C.
What is the InChIKey of 3,6-dimethylhept-1-en-4-one?
The InChIKey is VKQJRAKBRGBULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-8(4)9(10)6-7(2)3/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 3,6-dimethylhept-1-en-4-one?
3,6-dimethylhept-1-en-4-one has a molecular weight of 140.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhept-1-en-4-one is sourced from PubChem (CID 10374543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).