2-but-1-enyl-3-methyloxirane

C7H12O — CID 57303874

IUPAC2-but-1-enyl-3-methyloxirane
SMILESCCC=CC1OC1C
InChIInChI=1S/C7H12O/c1-3-4-5-7-6(2)8-7/h4-7H,3H2,1-2H3
InChIKeyYBNDKWQGAFMOCW-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.74
Rot. Bonds2

About 2-but-1-enyl-3-methyloxirane

2-but-1-enyl-3-methyloxirane (PubChem CID 57303874) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-but-1-enyl-3-methyloxirane.

Molecular Properties

Compound Name2-but-1-enyl-3-methyloxirane
PubChem CID57303874
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-but-1-enyl-3-methyloxirane
SMILESCCC=CC1OC1C
InChIInChI=1S/C7H12O/c1-3-4-5-7-6(2)8-7/h4-7H,3H2,1-2H3
InChIKeyYBNDKWQGAFMOCW-UHFFFAOYSA-N
XLogP1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-3-methyloxirane?
The IUPAC name of 2-but-1-enyl-3-methyloxirane (CID 57303874) is 2-but-1-enyl-3-methyloxirane.
What is the SMILES notation for 2-but-1-enyl-3-methyloxirane?
The canonical SMILES for 2-but-1-enyl-3-methyloxirane is CCC=CC1OC1C.
What is the InChIKey of 2-but-1-enyl-3-methyloxirane?
The InChIKey is YBNDKWQGAFMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-5-7-6(2)8-7/h4-7H,3H2,1-2H3.
What are the key properties of 2-but-1-enyl-3-methyloxirane?
2-but-1-enyl-3-methyloxirane has a molecular weight of 112.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-3-methyloxirane is sourced from PubChem (CID 57303874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).