2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane

C20H36O6 — CID 88916381

IUPAC2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane
SMILESC=C(C)CCOCCOCC(COCCOCCC(=C)C)OCC1CO1
InChIInChI=1S/C20H36O6/c1-17(2)5-7-21-9-11-23-13-19(25-15-20-16-26-20)14-24-12-10-22-8-6-18(3)4/h19-20H,1,3,5-16H2,2,4H3
InChIKeyMJFOUQOFZZZUMI-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.77
Rot. Bonds19

About 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane

2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane (PubChem CID 88916381) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane.

Molecular Properties

Compound Name2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane
PubChem CID88916381
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane
SMILESC=C(C)CCOCCOCC(COCCOCCC(=C)C)OCC1CO1
InChIInChI=1S/C20H36O6/c1-17(2)5-7-21-9-11-23-13-19(25-15-20-16-26-20)14-24-12-10-22-8-6-18(3)4/h19-20H,1,3,5-16H2,2,4H3
InChIKeyMJFOUQOFZZZUMI-UHFFFAOYSA-N
XLogP2.77
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane?
The IUPAC name of 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane (CID 88916381) is 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane.
What is the SMILES notation for 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane?
The canonical SMILES for 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane is C=C(C)CCOCCOCC(COCCOCCC(=C)C)OCC1CO1.
What is the InChIKey of 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane?
The InChIKey is MJFOUQOFZZZUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-17(2)5-7-21-9-11-23-13-19(25-15-20-16-26-20)14-24-12-10-22-8-6-18(3)4/h19-20H,1,3,5-16H2,2,4H3.
What are the key properties of 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane?
2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane has a molecular weight of 372.50 g/mol, XLogP of 2.77, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2-(3-methylbut-3-enoxy)ethoxy]propan-2-yloxymethyl]oxirane is sourced from PubChem (CID 88916381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).