[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite

C19H34O6P2 — CID 23201164

IUPAC[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(C(OP(O)O)C(C)(C)COP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C19H34O6P2/c1-17(2,3)13-9-10-14(15(11-13)18(4,5)6)16(25-27(22)23)19(7,8)12-24-26(20)21/h9-11,16,20-23H,12H2,1-8H3
InChIKeyKDBDDHKGLICVPJ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.81
Rot. Bonds7

About [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite

[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite (PubChem CID 23201164) has the molecular formula C19H34O6P2 and a molecular weight of 420.42 g/mol. Its IUPAC name is [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite.

Molecular Properties

Compound Name[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
PubChem CID23201164
Molecular FormulaC19H34O6P2
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Name[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(C(OP(O)O)C(C)(C)COP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C19H34O6P2/c1-17(2,3)13-9-10-14(15(11-13)18(4,5)6)16(25-27(22)23)19(7,8)12-24-26(20)21/h9-11,16,20-23H,12H2,1-8H3
InChIKeyKDBDDHKGLICVPJ-UHFFFAOYSA-N
XLogP4.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 159990326
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
bis(2,4-ditert-butylphenol);[2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphite
CID 87864775
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
bis(3,6,8-tritert-butylnaphthalen-2-yl)methyl dihydrogen phosphite
CID 18629588
8,8-bis(2,4-ditert-butylphenyl)octyl methyl hydrogen phosphite
CID 152709238
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
CID 173031664
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite?
The IUPAC name of [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite (CID 23201164) is [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite.
What is the SMILES notation for [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite?
The canonical SMILES for [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite is CC(C)(C)c1ccc(C(OP(O)O)C(C)(C)COP(O)O)c(C(C)(C)C)c1.
What is the InChIKey of [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite?
The InChIKey is KDBDDHKGLICVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6P2/c1-17(2,3)13-9-10-14(15(11-13)18(4,5)6)16(25-27(22)23)19(7,8)12-24-26(20)21/h9-11,16,20-23H,12H2,1-8H3.
What are the key properties of [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite?
[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite has a molecular weight of 420.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite is sourced from PubChem (CID 23201164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).