2-(But-3-enoxymethyl)oxirane

C7H12O2 — CID 22138296

IUPAC2-(but-3-enoxymethyl)oxirane
SMILESC=CCCOCC1CO1
InChIInChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h2,7H,1,3-6H2
InChIKeyVFPNROKSAQZUMR-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds5

About 2-(But-3-enoxymethyl)oxirane

2-(But-3-enoxymethyl)oxirane (PubChem CID 22138296) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(but-3-enoxymethyl)oxirane.

Molecular Properties

Compound Name2-(But-3-enoxymethyl)oxirane
PubChem CID22138296
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(but-3-enoxymethyl)oxirane
SMILESC=CCCOCC1CO1
InChIInChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h2,7H,1,3-6H2
InChIKeyVFPNROKSAQZUMR-UHFFFAOYSA-N
XLogP0.90
TPSA21.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity90

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-but-1-enoxy]methyl]oxirane
CID 21225241
2-(But-3-en-2-yloxymethyl)oxirane
CID 23288527
2-(Pent-4-enoxymethyl)oxirane
CID 23466507
2-(But-1-enoxymethyl)oxirane
CID 54184700
2-(2-Methylbut-3-enoxymethyl)oxirane
CID 56977857
(2S)-2-(but-3-enoxymethyl)oxirane
CID 88092777
2-Methylidene-3-(propoxymethyl)oxirane
CID 90091846
2-(2-But-3-enoxyethyl)oxirane
CID 139602008
2-(But-1-enylperoxymethyl)oxirane
CID 140353204
2-(Hexa-1,5-dien-2-yloxymethyl)oxirane
CID 144355675
2-(Pent-3-enoxymethyl)oxirane
CID 154639924
2-(Hex-5-en-3-yloxymethyl)oxirane
CID 174217213

Frequently Asked Questions

What is the IUPAC name of 2-(But-3-enoxymethyl)oxirane?
The IUPAC name of 2-(But-3-enoxymethyl)oxirane (CID 22138296) is 2-(but-3-enoxymethyl)oxirane.
What is the SMILES notation for 2-(But-3-enoxymethyl)oxirane?
The canonical SMILES for 2-(But-3-enoxymethyl)oxirane is C=CCCOCC1CO1.
What is the InChIKey of 2-(But-3-enoxymethyl)oxirane?
The InChIKey is VFPNROKSAQZUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-8-5-7-6-9-7/h2,7H,1,3-6H2.
What are the key properties of 2-(But-3-enoxymethyl)oxirane?
2-(But-3-enoxymethyl)oxirane has a molecular weight of 128.17 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(But-3-enoxymethyl)oxirane is sourced from PubChem (CID 22138296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).