(3E)-3,4-dimethylhexa-3,5-dien-2-one

C8H12O — CID 45085191

IUPAC(3E)-3,4-dimethylhexa-3,5-dien-2-one
SMILESC=C/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O/c1-5-6(2)7(3)8(4)9/h5H,1H2,2-4H3/b7-6+
InChIKeyKHFZSTHLFCAWBM-VOTSOKGWSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds2

About (3E)-3,4-dimethylhexa-3,5-dien-2-one

(3E)-3,4-dimethylhexa-3,5-dien-2-one (PubChem CID 45085191) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3E)-3,4-dimethylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3,4-dimethylhexa-3,5-dien-2-one
PubChem CID45085191
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3E)-3,4-dimethylhexa-3,5-dien-2-one
SMILESC=C/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O/c1-5-6(2)7(3)8(4)9/h5H,1H2,2-4H3/b7-6+
InChIKeyKHFZSTHLFCAWBM-VOTSOKGWSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3,4-dimethylhexa-3,5-dien-2-one?
The IUPAC name of (3E)-3,4-dimethylhexa-3,5-dien-2-one (CID 45085191) is (3E)-3,4-dimethylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-3,4-dimethylhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-3,4-dimethylhexa-3,5-dien-2-one is C=C/C(C)=C(\C)C(C)=O.
What is the InChIKey of (3E)-3,4-dimethylhexa-3,5-dien-2-one?
The InChIKey is KHFZSTHLFCAWBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12O/c1-5-6(2)7(3)8(4)9/h5H,1H2,2-4H3/b7-6+.
What are the key properties of (3E)-3,4-dimethylhexa-3,5-dien-2-one?
(3E)-3,4-dimethylhexa-3,5-dien-2-one has a molecular weight of 124.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,4-dimethylhexa-3,5-dien-2-one is sourced from PubChem (CID 45085191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).