3,3,4-trimethylpent-4-en-2-one

C8H14O — CID 13262537

IUPAC3,3,4-trimethylpent-4-en-2-one
SMILESC=C(C)C(C)(C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)8(4,5)7(3)9/h1H2,2-5H3
InChIKeyAYUQNUYPCHUXJQ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds2

About 3,3,4-trimethylpent-4-en-2-one

3,3,4-trimethylpent-4-en-2-one (PubChem CID 13262537) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,3,4-trimethylpent-4-en-2-one.

Molecular Properties

Compound Name3,3,4-trimethylpent-4-en-2-one
PubChem CID13262537
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,3,4-trimethylpent-4-en-2-one
SMILESC=C(C)C(C)(C)C(C)=O
InChIInChI=1S/C8H14O/c1-6(2)8(4,5)7(3)9/h1H2,2-5H3
InChIKeyAYUQNUYPCHUXJQ-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
3,4-Dimethyl-pent-4-EN-2-one
CID 3259680
2,2,4,5-Tetramethyl-5-hexen-3-one
CID 11815964
Isopropenyl t-butyl ketone
CID 12247352
2,2,5-Trimethylhex-5-en-3-one
CID 13115236
(4R)-2,2,4,5-tetramethylhex-5-en-3-one
CID 11321072
3-(Prop-1-en-2-yl)hex-5-en-2-one
CID 13208622
4,5-Dimethylhex-5-en-3-one
CID 13311899
2,5,5-Trimethylocta-1,6,7-trien-4-one
CID 13456443
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
3-Methyl-3-prop-2-enylpentane-2,4-dione
CID 12263995
2,5,5-Trimethylnona-1,6,7-trien-4-one
CID 13622994

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethylpent-4-en-2-one?
The IUPAC name of 3,3,4-trimethylpent-4-en-2-one (CID 13262537) is 3,3,4-trimethylpent-4-en-2-one.
What is the SMILES notation for 3,3,4-trimethylpent-4-en-2-one?
The canonical SMILES for 3,3,4-trimethylpent-4-en-2-one is C=C(C)C(C)(C)C(C)=O.
What is the InChIKey of 3,3,4-trimethylpent-4-en-2-one?
The InChIKey is AYUQNUYPCHUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)8(4,5)7(3)9/h1H2,2-5H3.
What are the key properties of 3,3,4-trimethylpent-4-en-2-one?
3,3,4-trimethylpent-4-en-2-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 3,3,4-trimethylpent-4-en-2-one is sourced from PubChem (CID 13262537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).