2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol

C13H28O8 — CID 22728731

IUPAC2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol
SMILESCCOOC(OCC)(OCC)C(CO)(CO)C(O)OCC
InChIInChI=1S/C13H28O8/c1-5-17-11(16)12(9-14,10-15)13(18-6-2,19-7-3)21-20-8-4/h11,14-16H,5-10H2,1-4H3
InChIKeyZOENOHOCRDBFMJ-UHFFFAOYSA-N
MW312.36 g/mol
LogP0.01
Rot. Bonds13

About 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol

2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 22728731) has the molecular formula C13H28O8 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol
PubChem CID22728731
Molecular FormulaC13H28O8
Molecular Weight312.36 g/mol
Exact Mass312.18
IUPAC Name2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol
SMILESCCOOC(OCC)(OCC)C(CO)(CO)C(O)OCC
InChIInChI=1S/C13H28O8/c1-5-17-11(16)12(9-14,10-15)13(18-6-2,19-7-3)21-20-8-4/h11,14-16H,5-10H2,1-4H3
InChIKeyZOENOHOCRDBFMJ-UHFFFAOYSA-N
XLogP0.01
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol (CID 22728731) is 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol is CCOOC(OCC)(OCC)C(CO)(CO)C(O)OCC.
What is the InChIKey of 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is ZOENOHOCRDBFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O8/c1-5-17-11(16)12(9-14,10-15)13(18-6-2,19-7-3)21-20-8-4/h11,14-16H,5-10H2,1-4H3.
What are the key properties of 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol?
2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 312.36 g/mol, XLogP of 0.01, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxy(ethylperoxy)methyl]-1-ethoxy-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 22728731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).