[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite

C24H52O8P2 — CID 54219937

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C24H52O8P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(2)24(20-25,21-31-33(26)27)22-32-34(28)29/h23,25-29H,3-22H2,1-2H3
InChIKeyQBWACNVZFLSNEZ-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.09
Rot. Bonds26

About [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite (PubChem CID 54219937) has the molecular formula C24H52O8P2 and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
PubChem CID54219937
Molecular FormulaC24H52O8P2
Molecular Weight530.62 g/mol
Exact Mass530.31
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C24H52O8P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(2)24(20-25,21-31-33(26)27)22-32-34(28)29/h23,25-29H,3-22H2,1-2H3
InChIKeyQBWACNVZFLSNEZ-UHFFFAOYSA-N
XLogP6.09
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
CID 173408731
2,2-dimethyl-3-octoxybutan-1-ol
CID 18961352
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
azane;hexyl dihydrogen phosphite
CID 173357133
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87441562
pentyl dihydrogen phosphite;zinc
CID 88839337
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(4-octadecylphenoxy)-3-(4-octadecylphenyl)propyl] dihydrogen phosphite
CID 90703470
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-4-methyl-3-propan-2-yloxypentyl] dihydrogen phosphite
CID 91125075
[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite
CID 59023637
[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
CID 54456572

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite (CID 54219937) is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite is CCCCCCCCCCCCCCCCCCOC(C)C(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite?
The InChIKey is QBWACNVZFLSNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52O8P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23(2)24(20-25,21-31-33(26)27)22-32-34(28)29/h23,25-29H,3-22H2,1-2H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite has a molecular weight of 530.62 g/mol, XLogP of 6.09, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite is sourced from PubChem (CID 54219937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).