2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol

C15H32O8 — CID 118488809

IUPAC2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol
SMILESCOCC(C)OCC(COO)(COC(C)CO)COC(C)CO
InChIInChI=1S/C15H32O8/c1-12(5-16)20-8-15(11-23-18,9-21-13(2)6-17)10-22-14(3)7-19-4/h12-14,16-18H,5-11H2,1-4H3
InChIKeyNLDIECVEJWGEPI-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.31
Rot. Bonds15

About 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol

2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol (PubChem CID 118488809) has the molecular formula C15H32O8 and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol.

Molecular Properties

Compound Name2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol
PubChem CID118488809
Molecular FormulaC15H32O8
Molecular Weight340.41 g/mol
Exact Mass340.21
IUPAC Name2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol
SMILESCOCC(C)OCC(COO)(COC(C)CO)COC(C)CO
InChIInChI=1S/C15H32O8/c1-12(5-16)20-8-15(11-23-18,9-21-13(2)6-17)10-22-14(3)7-19-4/h12-14,16-18H,5-11H2,1-4H3
InChIKeyNLDIECVEJWGEPI-UHFFFAOYSA-N
XLogP0.31
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol?
The IUPAC name of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol (CID 118488809) is 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol.
What is the SMILES notation for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol?
The canonical SMILES for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol is COCC(C)OCC(COO)(COC(C)CO)COC(C)CO.
What is the InChIKey of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol?
The InChIKey is NLDIECVEJWGEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O8/c1-12(5-16)20-8-15(11-23-18,9-21-13(2)6-17)10-22-14(3)7-19-4/h12-14,16-18H,5-11H2,1-4H3.
What are the key properties of 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol?
2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol has a molecular weight of 340.41 g/mol, XLogP of 0.31, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroperoxymethyl)-2-(1-hydroxypropan-2-yloxymethyl)-3-(1-methoxypropan-2-yloxy)propoxy]propan-1-ol is sourced from PubChem (CID 118488809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).