2-(buta-1,3-dienoxymethyl)oxirane

C7H10O2 — CID 54554442

IUPAC2-(buta-1,3-dienoxymethyl)oxirane
SMILESC=CC=COCC1CO1
InChIInChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2
InChIKeyZMEAEDYLYBABQH-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.10
Rot. Bonds4

About 2-(buta-1,3-dienoxymethyl)oxirane

2-(buta-1,3-dienoxymethyl)oxirane (PubChem CID 54554442) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-(buta-1,3-dienoxymethyl)oxirane.

Molecular Properties

Compound Name2-(buta-1,3-dienoxymethyl)oxirane
PubChem CID54554442
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-(buta-1,3-dienoxymethyl)oxirane
SMILESC=CC=COCC1CO1
InChIInChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2
InChIKeyZMEAEDYLYBABQH-UHFFFAOYSA-N
XLogP1.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(buta-1,3-dienoxymethyl)oxirane?
The IUPAC name of 2-(buta-1,3-dienoxymethyl)oxirane (CID 54554442) is 2-(buta-1,3-dienoxymethyl)oxirane.
What is the SMILES notation for 2-(buta-1,3-dienoxymethyl)oxirane?
The canonical SMILES for 2-(buta-1,3-dienoxymethyl)oxirane is C=CC=COCC1CO1.
What is the InChIKey of 2-(buta-1,3-dienoxymethyl)oxirane?
The InChIKey is ZMEAEDYLYBABQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2.
What are the key properties of 2-(buta-1,3-dienoxymethyl)oxirane?
2-(buta-1,3-dienoxymethyl)oxirane has a molecular weight of 126.15 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(buta-1,3-dienoxymethyl)oxirane is sourced from PubChem (CID 54554442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).