4,5-dimethylhex-4-en-3-one

C8H14O — CID 519408

IUPAC4,5-dimethylhex-4-en-3-one
SMILESCCC(=O)C(C)=C(C)C
InChIInChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5H2,1-4H3
InChIKeyCDMNXIBTIAFPBU-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds2

About 4,5-dimethylhex-4-en-3-one

4,5-dimethylhex-4-en-3-one (PubChem CID 519408) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4,5-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name4,5-dimethylhex-4-en-3-one
PubChem CID519408
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4,5-dimethylhex-4-en-3-one
SMILESCCC(=O)C(C)=C(C)C
InChIInChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5H2,1-4H3
InChIKeyCDMNXIBTIAFPBU-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylhex-4-en-3-one?
The IUPAC name of 4,5-dimethylhex-4-en-3-one (CID 519408) is 4,5-dimethylhex-4-en-3-one.
What is the SMILES notation for 4,5-dimethylhex-4-en-3-one?
The canonical SMILES for 4,5-dimethylhex-4-en-3-one is CCC(=O)C(C)=C(C)C.
What is the InChIKey of 4,5-dimethylhex-4-en-3-one?
The InChIKey is CDMNXIBTIAFPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5H2,1-4H3.
What are the key properties of 4,5-dimethylhex-4-en-3-one?
4,5-dimethylhex-4-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylhex-4-en-3-one is sourced from PubChem (CID 519408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).