4,4-dimethylhexa-1,5-dien-3-one

C8H12O — CID 11679815

IUPAC4,4-dimethylhexa-1,5-dien-3-one
SMILESC=CC(=O)C(C)(C)C=C
InChIInChI=1S/C8H12O/c1-5-7(9)8(3,4)6-2/h5-6H,1-2H2,3-4H3
InChIKeyJFPXUANVFISIBZ-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.95
Rot. Bonds3

About 4,4-dimethylhexa-1,5-dien-3-one

4,4-dimethylhexa-1,5-dien-3-one (PubChem CID 11679815) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 4,4-dimethylhexa-1,5-dien-3-one.

Molecular Properties

Compound Name4,4-dimethylhexa-1,5-dien-3-one
PubChem CID11679815
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name4,4-dimethylhexa-1,5-dien-3-one
SMILESC=CC(=O)C(C)(C)C=C
InChIInChI=1S/C8H12O/c1-5-7(9)8(3,4)6-2/h5-6H,1-2H2,3-4H3
InChIKeyJFPXUANVFISIBZ-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhexa-1,5-dien-3-one?
The IUPAC name of 4,4-dimethylhexa-1,5-dien-3-one (CID 11679815) is 4,4-dimethylhexa-1,5-dien-3-one.
What is the SMILES notation for 4,4-dimethylhexa-1,5-dien-3-one?
The canonical SMILES for 4,4-dimethylhexa-1,5-dien-3-one is C=CC(=O)C(C)(C)C=C.
What is the InChIKey of 4,4-dimethylhexa-1,5-dien-3-one?
The InChIKey is JFPXUANVFISIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-5-7(9)8(3,4)6-2/h5-6H,1-2H2,3-4H3.
What are the key properties of 4,4-dimethylhexa-1,5-dien-3-one?
4,4-dimethylhexa-1,5-dien-3-one has a molecular weight of 124.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexa-1,5-dien-3-one is sourced from PubChem (CID 11679815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).