4,4-dimethylpent-1-en-3-one

C7H12O — CID 3014080

IUPAC4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h5H,1H2,2-4H3
InChIKeyMUOKXXOKLLKNIE-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds1

About 4,4-dimethylpent-1-en-3-one

4,4-dimethylpent-1-en-3-one (PubChem CID 3014080) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4,4-dimethylpent-1-en-3-one
PubChem CID3014080
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h5H,1H2,2-4H3
InChIKeyMUOKXXOKLLKNIE-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
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 4,4-dimethylpent-1-en-3-one?
The IUPAC name of 4,4-dimethylpent-1-en-3-one (CID 3014080) is 4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4,4-dimethylpent-1-en-3-one is C=CC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-1-en-3-one?
The InChIKey is MUOKXXOKLLKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h5H,1H2,2-4H3.
What are the key properties of 4,4-dimethylpent-1-en-3-one?
4,4-dimethylpent-1-en-3-one has a molecular weight of 112.17 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 3014080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).