penta-1,4-dien-3-one

C5H6O — CID 543199

IUPACpenta-1,4-dien-3-one
SMILESC=CC(=O)C=C
InChIInChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2
InChIKeyUCUUFSAXZMGPGH-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.93
Rot. Bonds2

About penta-1,4-dien-3-one

penta-1,4-dien-3-one (PubChem CID 543199) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is penta-1,4-dien-3-one.

Molecular Properties

Compound Namepenta-1,4-dien-3-one
PubChem CID543199
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Namepenta-1,4-dien-3-one
SMILESC=CC(=O)C=C
InChIInChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2
InChIKeyUCUUFSAXZMGPGH-UHFFFAOYSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.93
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

Methyl vinyl ketone
CID 6570
1-Penten-3-one
CID 15394
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
Hexa-1,5-dien-3-one
CID 13265779

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-one?
The IUPAC name of penta-1,4-dien-3-one (CID 543199) is penta-1,4-dien-3-one.
What is the SMILES notation for penta-1,4-dien-3-one?
The canonical SMILES for penta-1,4-dien-3-one is C=CC(=O)C=C.
What is the InChIKey of penta-1,4-dien-3-one?
The InChIKey is UCUUFSAXZMGPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2.
What are the key properties of penta-1,4-dien-3-one?
penta-1,4-dien-3-one has a molecular weight of 82.10 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-one is sourced from PubChem (CID 543199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).