bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite

C33H57O8P — CID 159990326

IUPACbis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(CO)COP(O)O
InChIInChI=1S/2C14H22O.C5H13O6P/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-8)4-11-12(9)10/h2*7-9,15H,1-6H3;6-10H,1-4H2
InChIKeyOGWFWGHUDUYDPY-UHFFFAOYSA-N
MW612.79 g/mol
LogP6.15
Rot. Bonds6

About bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite

bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite (PubChem CID 159990326) has the molecular formula C33H57O8P and a molecular weight of 612.79 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
PubChem CID159990326
Molecular FormulaC33H57O8P
Molecular Weight612.79 g/mol
Exact Mass612.38
IUPAC Namebis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(CO)COP(O)O
InChIInChI=1S/2C14H22O.C5H13O6P/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-8)4-11-12(9)10/h2*7-9,15H,1-6H3;6-10H,1-4H2
InChIKeyOGWFWGHUDUYDPY-UHFFFAOYSA-N
XLogP6.15
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 56.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?
The IUPAC name of bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite (CID 159990326) is bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite.
What is the SMILES notation for bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?
The canonical SMILES for bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite is CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.OCC(CO)(CO)COP(O)O.
What is the InChIKey of bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?
The InChIKey is OGWFWGHUDUYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O.C5H13O6P/c2*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;6-1-5(2-7,3-8)4-11-12(9)10/h2*7-9,15H,1-6H3;6-10H,1-4H2.
What are the key properties of bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite?
bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite has a molecular weight of 612.79 g/mol, XLogP of 6.15, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenol);[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite is sourced from PubChem (CID 159990326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).