3-ethylpent-4-en-2-one

C7H12O — CID 12956003

IUPAC3-ethylpent-4-en-2-one
SMILESC=CC(CC)C(C)=O
InChIInChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4,7H,1,5H2,2-3H3
InChIKeyCFRNFXSWKSFQLL-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds3

About 3-ethylpent-4-en-2-one

3-ethylpent-4-en-2-one (PubChem CID 12956003) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-ethylpent-4-en-2-one.

Molecular Properties

Compound Name3-ethylpent-4-en-2-one
PubChem CID12956003
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-ethylpent-4-en-2-one
SMILESC=CC(CC)C(C)=O
InChIInChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4,7H,1,5H2,2-3H3
InChIKeyCFRNFXSWKSFQLL-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Hexene-2-one
CID 7989
4-Methyl-6-hepten-3-one
CID 117297
5-Methyl-1-hexen-3-one
CID 3014081
3,3-Dimethylhex-5-EN-2-one
CID 12604173
4-Methyl-1-hexen-3-one
CID 15724302
3-Ethenylcyclobutan-1-one
CID 22227092
4-Ethyl-6-hepten-3-one
CID 15273629
3-Methylpent-4-en-2-one
CID 12964
2,4-Pentanedione, 3-(2-propenyl)-
CID 19023
5-Hexen-2-one, 3-(2-propenyl)-
CID 11355514
2-Methylhept-6-en-3-one
CID 12388032
Hept-6-en-2-one, 5-methyl
CID 14140886

Frequently Asked Questions

What is the IUPAC name of 3-ethylpent-4-en-2-one?
The IUPAC name of 3-ethylpent-4-en-2-one (CID 12956003) is 3-ethylpent-4-en-2-one.
What is the SMILES notation for 3-ethylpent-4-en-2-one?
The canonical SMILES for 3-ethylpent-4-en-2-one is C=CC(CC)C(C)=O.
What is the InChIKey of 3-ethylpent-4-en-2-one?
The InChIKey is CFRNFXSWKSFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-7(5-2)6(3)8/h4,7H,1,5H2,2-3H3.
What are the key properties of 3-ethylpent-4-en-2-one?
3-ethylpent-4-en-2-one has a molecular weight of 112.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpent-4-en-2-one is sourced from PubChem (CID 12956003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).