2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane

C21H38O6 — CID 87949795

IUPAC2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane
SMILESCCC(OCC1CO1)C(CC)(C(CC)OCC1CO1)C(CC)OCC1CO1
InChIInChI=1S/C21H38O6/c1-5-18(25-12-15-9-22-15)21(8-4,19(6-2)26-13-16-10-23-16)20(7-3)27-14-17-11-24-17/h15-20H,5-14H2,1-4H3
InChIKeySYOBTRWCTWPHLR-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.96
Rot. Bonds16

About 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane

2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane (PubChem CID 87949795) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane
PubChem CID87949795
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane
SMILESCCC(OCC1CO1)C(CC)(C(CC)OCC1CO1)C(CC)OCC1CO1
InChIInChI=1S/C21H38O6/c1-5-18(25-12-15-9-22-15)21(8-4,19(6-2)26-13-16-10-23-16)20(7-3)27-14-17-11-24-17/h15-20H,5-14H2,1-4H3
InChIKeySYOBTRWCTWPHLR-UHFFFAOYSA-N
XLogP2.96
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane (CID 87949795) is 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane is CCC(OCC1CO1)C(CC)(C(CC)OCC1CO1)C(CC)OCC1CO1.
What is the InChIKey of 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane?
The InChIKey is SYOBTRWCTWPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-5-18(25-12-15-9-22-15)21(8-4,19(6-2)26-13-16-10-23-16)20(7-3)27-14-17-11-24-17/h15-20H,5-14H2,1-4H3.
What are the key properties of 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane?
2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane has a molecular weight of 386.53 g/mol, XLogP of 2.96, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(oxiran-2-ylmethoxy)-4-[1-(oxiran-2-ylmethoxy)propyl]heptan-3-yl]oxymethyl]oxirane is sourced from PubChem (CID 87949795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).