hex-1-en-3-one

C6H10O — CID 15395

IUPAChex-1-en-3-one
SMILESC=CC(=O)CCC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
InChIKeyJTHNLKXLWOXOQK-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds3

About hex-1-en-3-one

hex-1-en-3-one (PubChem CID 15395) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is hex-1-en-3-one.

Molecular Properties

Compound Namehex-1-en-3-one
PubChem CID15395
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Namehex-1-en-3-one
SMILESC=CC(=O)CCC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
InChIKeyJTHNLKXLWOXOQK-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

1-Penten-3-one
CID 15394
1-Octen-3-one
CID 61346
5-Hexene-2-one
CID 7989
2-Hepten-4-one
CID 5463238
1-Hepten-3-one
CID 520420
Propenyl propyl ketone
CID 20756
5-Methyl-1-hexen-3-one
CID 3014081
4-Methyl-1-hexen-3-one
CID 15724302
5-Hexen-3-one
CID 141082
1-Hexen-3-one, 1-chloro-, (E)-
CID 6434576
6-Hepten-3-one
CID 137641
Hex-5-ene-2,4-dione
CID 182705

Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-one?
The IUPAC name of hex-1-en-3-one (CID 15395) is hex-1-en-3-one.
What is the SMILES notation for hex-1-en-3-one?
The canonical SMILES for hex-1-en-3-one is C=CC(=O)CCC.
What is the InChIKey of hex-1-en-3-one?
The InChIKey is JTHNLKXLWOXOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3.
What are the key properties of hex-1-en-3-one?
hex-1-en-3-one has a molecular weight of 98.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-one is sourced from PubChem (CID 15395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).