2-(but-1-enoxymethyl)oxirane

C7H12O2 — CID 54184700

IUPAC2-(but-1-enoxymethyl)oxirane
SMILESCCC=COCC1CO1
InChIInChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h3-4,7H,2,5-6H2,1H3
InChIKeyPEGXAESUODBYIH-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.33
Rot. Bonds4

About 2-(but-1-enoxymethyl)oxirane

2-(but-1-enoxymethyl)oxirane (PubChem CID 54184700) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(but-1-enoxymethyl)oxirane.

Molecular Properties

Compound Name2-(but-1-enoxymethyl)oxirane
PubChem CID54184700
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(but-1-enoxymethyl)oxirane
SMILESCCC=COCC1CO1
InChIInChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h3-4,7H,2,5-6H2,1H3
InChIKeyPEGXAESUODBYIH-UHFFFAOYSA-N
XLogP1.33
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-enoxymethyl)oxirane?
The IUPAC name of 2-(but-1-enoxymethyl)oxirane (CID 54184700) is 2-(but-1-enoxymethyl)oxirane.
What is the SMILES notation for 2-(but-1-enoxymethyl)oxirane?
The canonical SMILES for 2-(but-1-enoxymethyl)oxirane is CCC=COCC1CO1.
What is the InChIKey of 2-(but-1-enoxymethyl)oxirane?
The InChIKey is PEGXAESUODBYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-(but-1-enoxymethyl)oxirane?
2-(but-1-enoxymethyl)oxirane has a molecular weight of 128.17 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-1-enoxymethyl)oxirane is sourced from PubChem (CID 54184700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).