2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane

C7H10O2 — CID 19079971

IUPAC2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane
SMILESC=C/C=C/OCC1CO1
InChIInChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2/b4-3+
InChIKeyZMEAEDYLYBABQH-ONEGZZNKSA-N
MW126.15 g/mol
LogP1.10
Rot. Bonds4

About 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane

2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane (PubChem CID 19079971) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane
PubChem CID19079971
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane
SMILESC=C/C=C/OCC1CO1
InChIInChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2/b4-3+
InChIKeyZMEAEDYLYBABQH-ONEGZZNKSA-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-[[(1E)-buta-1,3-dienoxy]methyl]oxirane?
The IUPAC name of 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane (CID 19079971) is 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane is C=C/C=C/OCC1CO1.
What is the InChIKey of 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane?
The InChIKey is ZMEAEDYLYBABQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-4-8-5-7-6-9-7/h2-4,7H,1,5-6H2/b4-3+.
What are the key properties of 2-[[(1E)-buta-1,3-dienoxy]methyl]oxirane?
2-[[(1E)-buta-1,3-dienoxy]methyl]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-[[(1E)-buta-1,3-dienoxy]methyl]oxirane is sourced from PubChem (CID 19079971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).