2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite

C6H17O9P3 — CID 21491714

IUPAC2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
SMILESCCC(COP(O)O)(COP(O)O)COP(O)O
InChIInChI=1S/C6H17O9P3/c1-2-6(3-13-16(7)8,4-14-17(9)10)5-15-18(11)12/h7-12H,2-5H2,1H3
InChIKeyFPEXQKBNOTWLGM-UHFFFAOYSA-N
MW326.12 g/mol
LogP0.07
Rot. Bonds10

About 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite

2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite (PubChem CID 21491714) has the molecular formula C6H17O9P3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite.

Molecular Properties

Compound Name2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
PubChem CID21491714
Molecular FormulaC6H17O9P3
Molecular Weight326.12 g/mol
Exact Mass326.01
IUPAC Name2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite
SMILESCCC(COP(O)O)(COP(O)O)COP(O)O
InChIInChI=1S/C6H17O9P3/c1-2-6(3-13-16(7)8,4-14-17(9)10)5-15-18(11)12/h7-12H,2-5H2,1H3
InChIKeyFPEXQKBNOTWLGM-UHFFFAOYSA-N
XLogP0.07
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.12
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;phosphorous acid
CID 88505588
[6-(2-tert-butylphenyl)-2-[2-(2-tert-butylphenyl)butyl]-4-(dihydroxyphosphanyloxymethyl)-2,4-diethyloctyl] dihydrogen phosphite
CID 87465083
ethyl dihydrogen phosphite;dihydrochloride
CID 88746637
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;3-oxobutanoic acid
CID 88820823
(2,2-dimethyl-3-oxopropyl) dihydrogen phosphite
CID 54269626
[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
CID 56632827
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
1-[2,2-bis(1-hydroxyethoxymethyl)butoxy]ethanol
CID 87319009
2,2-dimethylpropyl dihydrogen phosphite;propane-1,2,3-triol
CID 88867821
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonylperoxy)propyl] dihydrogen phosphite
CID 90697743
(2-cyano-2,2-diphenylethyl) dihydrogen phosphite
CID 175520669

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite?
The IUPAC name of 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite (CID 21491714) is 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite.
What is the SMILES notation for 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite?
The canonical SMILES for 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite is CCC(COP(O)O)(COP(O)O)COP(O)O.
What is the InChIKey of 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite?
The InChIKey is FPEXQKBNOTWLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17O9P3/c1-2-6(3-13-16(7)8,4-14-17(9)10)5-15-18(11)12/h7-12H,2-5H2,1H3.
What are the key properties of 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite?
2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite has a molecular weight of 326.12 g/mol, XLogP of 0.07, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dihydroxyphosphanyloxymethyl)butyl dihydrogen phosphite is sourced from PubChem (CID 21491714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).