pent-1-en-3-one

C5H8O — CID 15394

IUPACpent-1-en-3-one
SMILESC=CC(=O)CC
InChIInChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
InChIKeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
MW84.12 g/mol
LogP1.15
Rot. Bonds2

About pent-1-en-3-one

pent-1-en-3-one (PubChem CID 15394) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is pent-1-en-3-one.

Molecular Properties

Compound Namepent-1-en-3-one
PubChem CID15394
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Namepent-1-en-3-one
SMILESC=CC(=O)CC
InChIInChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
InChIKeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 51.15
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 pent-1-en-3-one?
The IUPAC name of pent-1-en-3-one (CID 15394) is pent-1-en-3-one.
What is the SMILES notation for pent-1-en-3-one?
The canonical SMILES for pent-1-en-3-one is C=CC(=O)CC.
What is the InChIKey of pent-1-en-3-one?
The InChIKey is JLIDVCMBCGBIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3.
What are the key properties of pent-1-en-3-one?
pent-1-en-3-one has a molecular weight of 84.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-one is sourced from PubChem (CID 15394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).