3,3-dimethylhex-4-yn-2-one

C8H12O — CID 20642845

IUPAC3,3-dimethylhex-4-yn-2-one
SMILESCC#CC(C)(C)C(C)=O
InChIInChI=1S/C8H12O/c1-5-6-8(3,4)7(2)9/h1-4H3
InChIKeyXTEKLAMRWJIPOA-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds1

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

3,3-dimethylhex-4-yn-2-one (PubChem CID 20642845) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3,3-dimethylhex-4-yn-2-one.

Molecular Properties

Compound Name3,3-dimethylhex-4-yn-2-one
PubChem CID20642845
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3,3-dimethylhex-4-yn-2-one
SMILESCC#CC(C)(C)C(C)=O
InChIInChI=1S/C8H12O/c1-5-6-8(3,4)7(2)9/h1-4H3
InChIKeyXTEKLAMRWJIPOA-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160
2-methylpent-3-yn-2-yl 2-methylprop-2-enoate
CID 164803611
ethyl 2-ethyl-2-methylpent-3-ynoate
CID 118907362
4,4,5,5,6,6-hexamethylhept-2-yne
CID 58944279
3-amino-3-methylbutan-2-one
CID 4913006
CID 58312499
CID 58312499
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one
CID 122488933
2,2,7,7-tetramethylocta-3,5-diynedioic acid
CID 91442681
4-hydroperoxy-4-methylpent-2-yne
CID 134830649
tert-butyl 3,3-dimethylhex-4-ynoate
CID 167634573

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-4-yn-2-one?
The IUPAC name of 3,3-dimethylhex-4-yn-2-one (CID 20642845) is 3,3-dimethylhex-4-yn-2-one.
What is the SMILES notation for 3,3-dimethylhex-4-yn-2-one?
The canonical SMILES for 3,3-dimethylhex-4-yn-2-one is CC#CC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethylhex-4-yn-2-one?
The InChIKey is XTEKLAMRWJIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-5-6-8(3,4)7(2)9/h1-4H3.
What are the key properties of 3,3-dimethylhex-4-yn-2-one?
3,3-dimethylhex-4-yn-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-4-yn-2-one is sourced from PubChem (CID 20642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).