penta-3,4-dien-2-one

C5H6O — CID 10931367

IUPACpenta-3,4-dien-2-one
SMILESC=C=CC(C)=O
InChIInChI=1S/C5H6O/c1-3-4-5(2)6/h4H,1H2,2H3
InChIKeyJUKHVNMXKSHNQY-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.92
Rot. Bonds1

About penta-3,4-dien-2-one

penta-3,4-dien-2-one (PubChem CID 10931367) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is penta-3,4-dien-2-one.

Molecular Properties

Compound Namepenta-3,4-dien-2-one
PubChem CID10931367
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Namepenta-3,4-dien-2-one
SMILESC=C=CC(C)=O
InChIInChI=1S/C5H6O/c1-3-4-5(2)6/h4H,1H2,2H3
InChIKeyJUKHVNMXKSHNQY-UHFFFAOYSA-N
XLogP0.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.92
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 penta-3,4-dien-2-one?
The IUPAC name of penta-3,4-dien-2-one (CID 10931367) is penta-3,4-dien-2-one.
What is the SMILES notation for penta-3,4-dien-2-one?
The canonical SMILES for penta-3,4-dien-2-one is C=C=CC(C)=O.
What is the InChIKey of penta-3,4-dien-2-one?
The InChIKey is JUKHVNMXKSHNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-3-4-5(2)6/h4H,1H2,2H3.
What are the key properties of penta-3,4-dien-2-one?
penta-3,4-dien-2-one has a molecular weight of 82.10 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-3,4-dien-2-one is sourced from PubChem (CID 10931367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).