2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite

C35H60O9P2 — CID 175414345

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
SMILESCCCCCCCCCc1ccccc1OP(Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)OP(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C30H48O5P2.C5H12O4/c1-9-10-11-12-13-14-15-18-24-19-16-17-20-27(24)33-37(35-36(31)32)34-28-25(29(3,4)5)21-23(2)22-26(28)30(6,7)8;6-1-5(2-7,3-8)4-9/h16-17,19-22,31-32H,9-15,18H2,1-8H3;6-9H,1-4H2
InChIKeyWUCMPHDTXKFVRJ-UHFFFAOYSA-N
MW686.80 g/mol
LogP7.74
Rot. Bonds18

About 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite

2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite (PubChem CID 175414345) has the molecular formula C35H60O9P2 and a molecular weight of 686.80 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
PubChem CID175414345
Molecular FormulaC35H60O9P2
Molecular Weight686.80 g/mol
Exact Mass686.37
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
SMILESCCCCCCCCCc1ccccc1OP(Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)OP(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C30H48O5P2.C5H12O4/c1-9-10-11-12-13-14-15-18-24-19-16-17-20-27(24)33-37(35-36(31)32)34-28-25(29(3,4)5)21-23(2)22-26(28)30(6,7)8;6-1-5(2-7,3-8)4-9/h16-17,19-22,31-32H,9-15,18H2,1-8H3;6-9H,1-4H2
InChIKeyWUCMPHDTXKFVRJ-UHFFFAOYSA-N
XLogP7.74
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

(2-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
(2-tert-butylphenyl) bis(2-nonylphenyl) phosphite
CID 69425077
dihydroxyphosphanyl (2-nonylphenyl) hydrogen phosphite
CID 154111856
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;2-nonylphenol
CID 159052970
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803
[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite
CID 88638189
[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
CID 54322548
(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite
CID 175414362
diphenyl hydrogen phosphite;(2-nonylphenyl) dihydrogen phosphite
CID 88805641
bis(2-decylphenyl) phenyl phosphite
CID 67947899
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
(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
CID 150612862

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite (CID 175414345) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite is CCCCCCCCCc1ccccc1OP(Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)OP(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite?
The InChIKey is WUCMPHDTXKFVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O5P2.C5H12O4/c1-9-10-11-12-13-14-15-18-24-19-16-17-20-27(24)33-37(35-36(31)32)34-28-25(29(3,4)5)21-23(2)22-26(28)30(6,7)8;6-1-5(2-7,3-8)4-9/h16-17,19-22,31-32H,9-15,18H2,1-8H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite?
2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite has a molecular weight of 686.80 g/mol, XLogP of 7.74, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite is sourced from PubChem (CID 175414345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).