2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane

C22H40O8 — CID 135270978

IUPAC2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane
SMILESCC(CCC1CO1)COC(COCC(C)OCC1CO1)COCC(C)OCC1CO1
InChIInChI=1S/C22H40O8/c1-16(4-5-19-11-28-19)6-27-20(9-23-7-17(2)25-12-21-14-29-21)10-24-8-18(3)26-13-22-15-30-22/h16-22H,4-15H2,1-3H3
InChIKeyPMDOJKCLYKCNOM-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.83
Rot. Bonds20

About 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane

2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane (PubChem CID 135270978) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane.

Molecular Properties

Compound Name2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane
PubChem CID135270978
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane
SMILESCC(CCC1CO1)COC(COCC(C)OCC1CO1)COCC(C)OCC1CO1
InChIInChI=1S/C22H40O8/c1-16(4-5-19-11-28-19)6-27-20(9-23-7-17(2)25-12-21-14-29-21)10-24-8-18(3)26-13-22-15-30-22/h16-22H,4-15H2,1-3H3
InChIKeyPMDOJKCLYKCNOM-UHFFFAOYSA-N
XLogP1.83
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane?
The IUPAC name of 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane (CID 135270978) is 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane.
What is the SMILES notation for 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane?
The canonical SMILES for 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane is CC(CCC1CO1)COC(COCC(C)OCC1CO1)COCC(C)OCC1CO1.
What is the InChIKey of 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane?
The InChIKey is PMDOJKCLYKCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8/c1-16(4-5-19-11-28-19)6-27-20(9-23-7-17(2)25-12-21-14-29-21)10-24-8-18(3)26-13-22-15-30-22/h16-22H,4-15H2,1-3H3.
What are the key properties of 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane?
2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane has a molecular weight of 432.55 g/mol, XLogP of 1.83, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-bis[2-(oxiran-2-ylmethoxy)propoxy]propan-2-yloxy]-3-methylbutyl]oxirane is sourced from PubChem (CID 135270978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).