2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane

C12H22O5 — CID 171403093

IUPAC2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane
SMILESC=CCCOCC(COCC1CO1)OCOC
InChIInChI=1S/C12H22O5/c1-3-4-5-14-6-11(17-10-13-2)7-15-8-12-9-16-12/h3,11-12H,1,4-10H2,2H3
InChIKeyJDUZINPSZFJPHX-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.98
Rot. Bonds12

About 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane

2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane (PubChem CID 171403093) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane
PubChem CID171403093
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane
SMILESC=CCCOCC(COCC1CO1)OCOC
InChIInChI=1S/C12H22O5/c1-3-4-5-14-6-11(17-10-13-2)7-15-8-12-9-16-12/h3,11-12H,1,4-10H2,2H3
InChIKeyJDUZINPSZFJPHX-UHFFFAOYSA-N
XLogP0.98
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane?
The IUPAC name of 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane (CID 171403093) is 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane is C=CCCOCC(COCC1CO1)OCOC.
What is the InChIKey of 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane?
The InChIKey is JDUZINPSZFJPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-4-5-14-6-11(17-10-13-2)7-15-8-12-9-16-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane?
2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane has a molecular weight of 246.30 g/mol, XLogP of 0.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-but-3-enoxy-2-(methoxymethoxy)propoxy]methyl]oxirane is sourced from PubChem (CID 171403093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).