buta-1,3-diene;molecular oxygen

C4H6O2 — CID 141321384

IUPACbuta-1,3-diene;molecular oxygen
SMILESC=CC=C.O=O
InChIInChI=1S/C4H6.O2/c1-3-4-2;1-2/h3-4H,1-2H2;
InChIKeyNEGDNJWWIZOTAK-UHFFFAOYSA-N
MW86.09 g/mol
LogP1.43
Rot. Bonds1

About buta-1,3-diene;molecular oxygen

buta-1,3-diene;molecular oxygen (PubChem CID 141321384) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is buta-1,3-diene;molecular oxygen.

Molecular Properties

Compound Namebuta-1,3-diene;molecular oxygen
PubChem CID141321384
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Namebuta-1,3-diene;molecular oxygen
SMILESC=CC=C.O=O
InChIInChI=1S/C4H6.O2/c1-3-4-2;1-2/h3-4H,1-2H2;
InChIKeyNEGDNJWWIZOTAK-UHFFFAOYSA-N
XLogP1.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene
CID 7845
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;sulfanide
CID 19865721
magnesium buta-1,3-diene
CID 12825333
buta-1,3-diene;hydrochloride
CID 22994657
CID 158304462
CID 158304462
buta-1,3-diene;iron
CID 162166564
buta-1,3-diene;zirconium
CID 173105589
acetaldehyde;buta-1,3-diene
CID 157419668
buta-1,3-diene;methane;uranium
CID 159390799
magnesium;buta-1,3-diene;hydride
CID 173132435
buta-1,3-diene;hydrazine
CID 159339609

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;molecular oxygen?
The IUPAC name of buta-1,3-diene;molecular oxygen (CID 141321384) is buta-1,3-diene;molecular oxygen.
What is the SMILES notation for buta-1,3-diene;molecular oxygen?
The canonical SMILES for buta-1,3-diene;molecular oxygen is C=CC=C.O=O.
What is the InChIKey of buta-1,3-diene;molecular oxygen?
The InChIKey is NEGDNJWWIZOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.O2/c1-3-4-2;1-2/h3-4H,1-2H2;.
What are the key properties of buta-1,3-diene;molecular oxygen?
buta-1,3-diene;molecular oxygen has a molecular weight of 86.09 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;molecular oxygen is sourced from PubChem (CID 141321384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).