but-3-en-2-one

C4H6O — CID 6570

IUPACbut-3-en-2-one
SMILESC=CC(C)=O
InChIInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChIKeyFUSUHKVFWTUUBE-UHFFFAOYSA-N
MW70.09 g/mol
LogP0.76
Rot. Bonds1

About but-3-en-2-one

but-3-en-2-one (PubChem CID 6570) has the molecular formula C4H6O and a molecular weight of 70.09 g/mol. Its IUPAC name is but-3-en-2-one.

Molecular Properties

Compound Namebut-3-en-2-one
PubChem CID6570
Molecular FormulaC4H6O
Molecular Weight70.09 g/mol
Exact Mass70.04
IUPAC Namebut-3-en-2-one
SMILESC=CC(C)=O
InChIInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChIKeyFUSUHKVFWTUUBE-UHFFFAOYSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50070.09
LogP ≤ 50.76
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
1,4-Pentadien-3-one
CID 543199
Hexa-1,5-diene-3,4-dione
CID 145421
Fluoromethylvinyl ketone
CID 23223518
b-Fluorovinyl ketone
CID 88048625
3,4-Pentadien-2-one
CID 10931367
4-Pentene-2,3-dione
CID 9877343
Methyl beta-iodovinyl ketone
CID 12594052
Allenyl vinyl ketone
CID 91274261
Hepta-1,6-dien-4-yn-3-one
CID 146167013
But-3-en-2-one;ethene
CID 10219388
But-1-ene-1,3-dione
CID 12642904

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one?
The IUPAC name of but-3-en-2-one (CID 6570) is but-3-en-2-one.
What is the SMILES notation for but-3-en-2-one?
The canonical SMILES for but-3-en-2-one is C=CC(C)=O.
What is the InChIKey of but-3-en-2-one?
The InChIKey is FUSUHKVFWTUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3.
What are the key properties of but-3-en-2-one?
but-3-en-2-one has a molecular weight of 70.09 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one is sourced from PubChem (CID 6570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).