(Z)-5,5-dimethylhex-3-en-2-one

C8H14O — CID 59028439

IUPAC(Z)-5,5-dimethylhex-3-en-2-one
SMILESCC(=O)/C=C\C(C)(C)C
InChIInChI=1S/C8H14O/c1-7(9)5-6-8(2,3)4/h5-6H,1-4H3/b6-5-
InChIKeyJKFZQQCNCCECKX-WAYWQWQTSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds1

About (Z)-5,5-dimethylhex-3-en-2-one

(Z)-5,5-dimethylhex-3-en-2-one (PubChem CID 59028439) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (Z)-5,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-5,5-dimethylhex-3-en-2-one
PubChem CID59028439
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(Z)-5,5-dimethylhex-3-en-2-one
SMILESCC(=O)/C=C\C(C)(C)C
InChIInChI=1S/C8H14O/c1-7(9)5-6-8(2,3)4/h5-6H,1-4H3/b6-5-
InChIKeyJKFZQQCNCCECKX-WAYWQWQTSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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)-5,5-dimethylhex-3-en-2-one?
The IUPAC name of (Z)-5,5-dimethylhex-3-en-2-one (CID 59028439) is (Z)-5,5-dimethylhex-3-en-2-one.
What is the SMILES notation for (Z)-5,5-dimethylhex-3-en-2-one?
The canonical SMILES for (Z)-5,5-dimethylhex-3-en-2-one is CC(=O)/C=C\C(C)(C)C.
What is the InChIKey of (Z)-5,5-dimethylhex-3-en-2-one?
The InChIKey is JKFZQQCNCCECKX-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14O/c1-7(9)5-6-8(2,3)4/h5-6H,1-4H3/b6-5-.
What are the key properties of (Z)-5,5-dimethylhex-3-en-2-one?
(Z)-5,5-dimethylhex-3-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 59028439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).