3,4-dimethylhex-3-en-2-one

C8H14O — CID 30227

IUPAC3,4-dimethylhex-3-en-2-one
SMILESCCC(C)=C(C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3
InChIKeyWRHRFVOAEDXVPC-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds2

About 3,4-dimethylhex-3-en-2-one

3,4-dimethylhex-3-en-2-one (PubChem CID 30227) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,4-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name3,4-dimethylhex-3-en-2-one
PubChem CID30227
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,4-dimethylhex-3-en-2-one
SMILESCCC(C)=C(C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3
InChIKeyWRHRFVOAEDXVPC-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 3,4-dimethylhex-3-en-2-one?
The IUPAC name of 3,4-dimethylhex-3-en-2-one (CID 30227) is 3,4-dimethylhex-3-en-2-one.
What is the SMILES notation for 3,4-dimethylhex-3-en-2-one?
The canonical SMILES for 3,4-dimethylhex-3-en-2-one is CCC(C)=C(C)C(C)=O.
What is the InChIKey of 3,4-dimethylhex-3-en-2-one?
The InChIKey is WRHRFVOAEDXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3.
What are the key properties of 3,4-dimethylhex-3-en-2-one?
3,4-dimethylhex-3-en-2-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 3,4-dimethylhex-3-en-2-one is sourced from PubChem (CID 30227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).