2-buta-1,3-dienyl-3-ethenyloxirane

C8H10O — CID 123446892

IUPAC2-buta-1,3-dienyl-3-ethenyloxirane
SMILESC=CC=CC1OC1C=C
InChIInChI=1S/C8H10O/c1-3-5-6-8-7(4-2)9-8/h3-8H,1-2H2
InChIKeyZVSBPLCOISZJGR-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.68
Rot. Bonds3

About 2-buta-1,3-dienyl-3-ethenyloxirane

2-buta-1,3-dienyl-3-ethenyloxirane (PubChem CID 123446892) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-3-ethenyloxirane.

Molecular Properties

Compound Name2-buta-1,3-dienyl-3-ethenyloxirane
PubChem CID123446892
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name2-buta-1,3-dienyl-3-ethenyloxirane
SMILESC=CC=CC1OC1C=C
InChIInChI=1S/C8H10O/c1-3-5-6-8-7(4-2)9-8/h3-8H,1-2H2
InChIKeyZVSBPLCOISZJGR-UHFFFAOYSA-N
XLogP1.68
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol
CID 139588226
(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane
CID 162849346
2-buta-1,3-dienyloxirane
CID 54285331
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
5-[(1E)-buta-1,3-dienyl]oxolan-2-ol
CID 12949552
2-buta-1,3-dienyloxane
CID 150390930
(E)-3-[5-ethenyl-3,4-bis(hydroxymethyl)oxolan-2-yl]prop-2-en-1-ol
CID 59658485
(3aS,6aR)-1,3-bis(ethenyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
CID 122592323
5-(5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl)pent-4-ene-2,3-diol
CID 162962656
(2S,3S)-2-ethenyl-3-ethyloxirane
CID 134927722
(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 14412625

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-3-ethenyloxirane?
The IUPAC name of 2-buta-1,3-dienyl-3-ethenyloxirane (CID 123446892) is 2-buta-1,3-dienyl-3-ethenyloxirane.
What is the SMILES notation for 2-buta-1,3-dienyl-3-ethenyloxirane?
The canonical SMILES for 2-buta-1,3-dienyl-3-ethenyloxirane is C=CC=CC1OC1C=C.
What is the InChIKey of 2-buta-1,3-dienyl-3-ethenyloxirane?
The InChIKey is ZVSBPLCOISZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-3-5-6-8-7(4-2)9-8/h3-8H,1-2H2.
What are the key properties of 2-buta-1,3-dienyl-3-ethenyloxirane?
2-buta-1,3-dienyl-3-ethenyloxirane has a molecular weight of 122.17 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-3-ethenyloxirane is sourced from PubChem (CID 123446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).