(Z)-3,4-dimethylhex-3-en-2-one

C8H14O — CID 3032731

IUPAC(Z)-3,4-dimethylhex-3-en-2-one
SMILESCC/C(C)=C(/C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3/b7-6-
InChIKeyWRHRFVOAEDXVPC-SREVYHEPSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds2

About (Z)-3,4-dimethylhex-3-en-2-one

(Z)-3,4-dimethylhex-3-en-2-one (PubChem CID 3032731) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (Z)-3,4-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3,4-dimethylhex-3-en-2-one
PubChem CID3032731
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(Z)-3,4-dimethylhex-3-en-2-one
SMILESCC/C(C)=C(/C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3/b7-6-
InChIKeyWRHRFVOAEDXVPC-SREVYHEPSA-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 (Z)-3,4-dimethylhex-3-en-2-one?
The IUPAC name of (Z)-3,4-dimethylhex-3-en-2-one (CID 3032731) is (Z)-3,4-dimethylhex-3-en-2-one.
What is the SMILES notation for (Z)-3,4-dimethylhex-3-en-2-one?
The canonical SMILES for (Z)-3,4-dimethylhex-3-en-2-one is CC/C(C)=C(/C)C(C)=O.
What is the InChIKey of (Z)-3,4-dimethylhex-3-en-2-one?
The InChIKey is WRHRFVOAEDXVPC-SREVYHEPSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3/b7-6-.
What are the key properties of (Z)-3,4-dimethylhex-3-en-2-one?
(Z)-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 (Z)-3,4-dimethylhex-3-en-2-one is sourced from PubChem (CID 3032731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).