(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite

C23H50O6P2 — CID 173214467

IUPAC(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCC(OP(O)O)C(C)(C)COP(O)O
InChIInChI=1S/C23H50O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29-31(26)27)23(2,3)21-28-30(24)25/h22,24-27H,4-21H2,1-3H3
InChIKeyLBRRKXXTLMZPFI-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.49
Rot. Bonds23

About (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite

(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite (PubChem CID 173214467) has the molecular formula C23H50O6P2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite.

Molecular Properties

Compound Name(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite
PubChem CID173214467
Molecular FormulaC23H50O6P2
Molecular Weight484.60 g/mol
Exact Mass484.31
IUPAC Name(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCC(OP(O)O)C(C)(C)COP(O)O
InChIInChI=1S/C23H50O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29-31(26)27)23(2,3)21-28-30(24)25/h22,24-27H,4-21H2,1-3H3
InChIKeyLBRRKXXTLMZPFI-UHFFFAOYSA-N
XLogP7.49
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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3-decoxy-2,2-dimethyltridecan-1-ol
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(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
2-propylheptyl dihydrogen phosphite
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2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
CID 175062921
azane;hexyl dihydrogen phosphite
CID 173357133
3-butan-2-yloxy-2,2-dimethylundecane
CID 150049525
2-methyltridecan-4-yl dihydrogen phosphite
CID 154375180
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
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Frequently Asked Questions

What is the IUPAC name of (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite?
The IUPAC name of (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite (CID 173214467) is (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite.
What is the SMILES notation for (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite?
The canonical SMILES for (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite is CCCCCCCCCCCCCCCCCCC(OP(O)O)C(C)(C)COP(O)O.
What is the InChIKey of (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite?
The InChIKey is LBRRKXXTLMZPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(29-31(26)27)23(2,3)21-28-30(24)25/h22,24-27H,4-21H2,1-3H3.
What are the key properties of (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite?
(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite has a molecular weight of 484.60 g/mol, XLogP of 7.49, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite is sourced from PubChem (CID 173214467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).