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

C8H14O — CID 10986231

IUPAC4,4-dimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)CC
InChIInChI=1S/C8H14O/c1-5-7(9)8(3,4)6-2/h6H,2,5H2,1,3-4H3
InChIKeyMVKMYXZJPQALCZ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

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

4,4-dimethylhex-5-en-3-one (PubChem CID 10986231) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4,4-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name4,4-dimethylhex-5-en-3-one
PubChem CID10986231
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4,4-dimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)CC
InChIInChI=1S/C8H14O/c1-5-7(9)8(3,4)6-2/h6H,2,5H2,1,3-4H3
InChIKeyMVKMYXZJPQALCZ-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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N-(2-methyl-3-oxopentan-2-yl)prop-2-enamide
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1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
2,2-difluoropentan-3-one
CID 23462566
3,3-dimethyl-2-methylidenepent-4-enamide
CID 156755250
3,3-dimethylpenta-1,4-diene-2-sulfonic acid
CID 123475012
4,4-diethyl-5-methylhept-6-en-3-one
CID 71349087
2-cyclopentyl-5,5-dimethyl-4-oxohept-6-enoic acid
CID 170591162
5,5-dimethylhept-1-en-4-one
CID 58805574
2-hydroxy-1-hydroxyimino-2-methylpentan-3-one
CID 141444233
ethene;propanoic acid
CID 158726825
3-ethyl-4,4-dimethylpent-1-en-3-ol
CID 91529318

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhex-5-en-3-one?
The IUPAC name of 4,4-dimethylhex-5-en-3-one (CID 10986231) is 4,4-dimethylhex-5-en-3-one.
What is the SMILES notation for 4,4-dimethylhex-5-en-3-one?
The canonical SMILES for 4,4-dimethylhex-5-en-3-one is C=CC(C)(C)C(=O)CC.
What is the InChIKey of 4,4-dimethylhex-5-en-3-one?
The InChIKey is MVKMYXZJPQALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-7(9)8(3,4)6-2/h6H,2,5H2,1,3-4H3.
What are the key properties of 4,4-dimethylhex-5-en-3-one?
4,4-dimethylhex-5-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhex-5-en-3-one is sourced from PubChem (CID 10986231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).