[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite

C15H34O9P2 — CID 90697743

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite
SMILESCC(C)CCCCCCCOOCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C15H34O9P2/c1-14(2)8-6-4-3-5-7-9-21-22-11-15(10-16,12-23-25(17)18)13-24-26(19)20/h14,16-20H,3-13H2,1-2H3
InChIKeyVPWFQRBODQNTBU-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.37
Rot. Bonds18

About [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite (PubChem CID 90697743) has the molecular formula C15H34O9P2 and a molecular weight of 420.38 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite
PubChem CID90697743
Molecular FormulaC15H34O9P2
Molecular Weight420.38 g/mol
Exact Mass420.17
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite
SMILESCC(C)CCCCCCCOOCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C15H34O9P2/c1-14(2)8-6-4-3-5-7-9-21-22-11-15(10-16,12-23-25(17)18)13-24-26(19)20/h14,16-20H,3-13H2,1-2H3
InChIKeyVPWFQRBODQNTBU-UHFFFAOYSA-N
XLogP2.37
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dihydroxyphosphanyl bis(8-methylnonoxy) phosphite
CID 141008258
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(8-methylnonoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139989592
2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87339200
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(11-methyldodecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100929205
phosphorous acid;tris(6-methylheptyl) phosphite
CID 87841257
1-ethylperoxy-14-methylpentadecane
CID 175001574
[hydroxy(6-methylheptoxy)phosphanyl] 6-methylheptyl hydrogen phosphite
CID 88626572
[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
CID 54456572
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
CID 56632827
6-ethyloctyl dihydrogen phosphite
CID 141350214

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite (CID 90697743) is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite is CC(C)CCCCCCCOOCC(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite?
The InChIKey is VPWFQRBODQNTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34O9P2/c1-14(2)8-6-4-3-5-7-9-21-22-11-15(10-16,12-23-25(17)18)13-24-26(19)20/h14,16-20H,3-13H2,1-2H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite has a molecular weight of 420.38 g/mol, XLogP of 2.37, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite is sourced from PubChem (CID 90697743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).