1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C33H56O9P2 — CID 158506622

IUPAC1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCc1cccc(CCCC)c1C(O)(c1c(CCCC)cccc1CCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C33H52O4.H4O5P2/c1-5-9-15-26-19-13-20-27(16-10-6-2)30(26)33(37,32(23-34,24-35)25-36)31-28(17-11-7-3)21-14-22-29(31)18-12-8-4;1-6(2)5-7(3)4/h13-14,19-22,34-37H,5-12,15-18,23-25H2,1-4H3;1-4H
InChIKeyHKNRVKUOULWVEJ-UHFFFAOYSA-N
MW658.75 g/mol
LogP5.68
Rot. Bonds20

About 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158506622) has the molecular formula C33H56O9P2 and a molecular weight of 658.75 g/mol. Its IUPAC name is 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID158506622
Molecular FormulaC33H56O9P2
Molecular Weight658.75 g/mol
Exact Mass658.34
IUPAC Name1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCc1cccc(CCCC)c1C(O)(c1c(CCCC)cccc1CCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C33H52O4.H4O5P2/c1-5-9-15-26-19-13-20-27(16-10-6-2)30(26)33(37,32(23-34,24-35)25-36)31-28(17-11-7-3)21-14-22-29(31)18-12-8-4;1-6(2)5-7(3)4/h13-14,19-22,34-37H,5-12,15-18,23-25H2,1-4H3;1-4H
InChIKeyHKNRVKUOULWVEJ-UHFFFAOYSA-N
XLogP5.68
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 160608742
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;2-nonylphenol
CID 159052970
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
2-(2-butylphenyl)hexane-1,2-diol
CID 162716167
2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
dihydroxyphosphanyl dihydrogen phosphite;3-ethyl-2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 158686302
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158149561
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 158251127
dihydroxyphosphanyl (2-nonylphenyl) hydrogen phosphite
CID 154111856
CID 159940559
CID 159940559
2-tert-butyl-3-nonylphenol
CID 150872346

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 158506622) is 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is CCCCc1cccc(CCCC)c1C(O)(c1c(CCCC)cccc1CCCC)C(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is HKNRVKUOULWVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4.H4O5P2/c1-5-9-15-26-19-13-20-27(16-10-6-2)30(26)33(37,32(23-34,24-35)25-36)31-28(17-11-7-3)21-14-22-29(31)18-12-8-4;1-6(2)5-7(3)4/h13-14,19-22,34-37H,5-12,15-18,23-25H2,1-4H3;1-4H.
What are the key properties of 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 658.75 g/mol, XLogP of 5.68, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158506622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).