hex-4-en-3-one

C6H10O — CID 17244

IUPAChex-4-en-3-one
SMILESCC=CC(=O)CC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3
InChIKeyFEWIGMWODIRUJM-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds2

About hex-4-en-3-one

hex-4-en-3-one (PubChem CID 17244) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is hex-4-en-3-one.

Molecular Properties

Compound Namehex-4-en-3-one
PubChem CID17244
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Namehex-4-en-3-one
SMILESCC=CC(=O)CC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3
InChIKeyFEWIGMWODIRUJM-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
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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Related Compounds

4-Hexen-3-one
CID 5365811
Methyl-1,4-benzoquinone
CID 11122
3-Penten-2-one
CID 637920
3-Octen-2-one
CID 5363229
3-Nonen-2-one
CID 5317045
2-Octen-4-one
CID 5365891
(E,E)-3,5-Octadien-2-one
CID 5352876
3-Hepten-2-one
CID 5364578
2-Cyclopenten-1-one
CID 13588
6-Methyl-3-hepten-2-one, (3E)-
CID 5462986
Hept-3-en-2-one
CID 14243
5-Methyl-3-hexen-2-one
CID 5363140

Frequently Asked Questions

What is the IUPAC name of hex-4-en-3-one?
The IUPAC name of hex-4-en-3-one (CID 17244) is hex-4-en-3-one.
What is the SMILES notation for hex-4-en-3-one?
The canonical SMILES for hex-4-en-3-one is CC=CC(=O)CC.
What is the InChIKey of hex-4-en-3-one?
The InChIKey is FEWIGMWODIRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3.
What are the key properties of hex-4-en-3-one?
hex-4-en-3-one has a molecular weight of 98.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-en-3-one is sourced from PubChem (CID 17244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).