2,2-dimethylhex-5-en-3-one

C8H14O — CID 10953506

IUPAC2,2-dimethylhex-5-en-3-one
SMILESC=CCC(=O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h5H,1,6H2,2-4H3
InChIKeySWKBETVLWVHZIB-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds2

About 2,2-dimethylhex-5-en-3-one

2,2-dimethylhex-5-en-3-one (PubChem CID 10953506) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,2-dimethylhex-5-en-3-one.

Molecular Properties

Compound Name2,2-dimethylhex-5-en-3-one
PubChem CID10953506
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,2-dimethylhex-5-en-3-one
SMILESC=CCC(=O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h5H,1,6H2,2-4H3
InChIKeySWKBETVLWVHZIB-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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

3,3-Dimethylhex-5-EN-2-one
CID 12604173
2-Methylhept-6-en-3-one
CID 12388032
3,3-Dimethyl-4-penten-2-one
CID 11137124
2,2-Dimethyl-6-hepten-3-one
CID 11367041
4,4-Dimethyl-hept-6-EN-3-one
CID 3448995
Isopropenyl t-butyl ketone
CID 12247352
2,2,5,5-Tetramethylcyclopent-3-en-1-one
CID 565599
3,3-Dimethyl-hepta-4,5-dien-2-one
CID 579235
4,4-Dimethylhex-5-en-3-one
CID 10986231
3,3,6-Trimethylhept-1-en-5-one
CID 12025073
1,6-Heptadien-4-one, 2,5,5-trimethyl-
CID 12308603
4-Methyl-5-hexen-3-one
CID 12644182

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhex-5-en-3-one?
The IUPAC name of 2,2-dimethylhex-5-en-3-one (CID 10953506) is 2,2-dimethylhex-5-en-3-one.
What is the SMILES notation for 2,2-dimethylhex-5-en-3-one?
The canonical SMILES for 2,2-dimethylhex-5-en-3-one is C=CCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhex-5-en-3-one?
The InChIKey is SWKBETVLWVHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of 2,2-dimethylhex-5-en-3-one?
2,2-dimethylhex-5-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-en-3-one is sourced from PubChem (CID 10953506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).