[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite

C67H117O11P3 — CID 87876310

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)CCCCCCCOC(CCCCCCCC(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C42H63O3P.C25H54O8P2/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-22(2)15-11-7-5-9-13-17-24(31-18-14-10-6-8-12-16-23(3)4)25(19-26,20-32-34(27)28)21-33-35(29)30/h19-27H,1-18H3;22-24,26-30H,5-21H2,1-4H3
InChIKeyLGBQQESQCCMFCV-UHFFFAOYSA-N
MW1191.58 g/mol
LogP19.43
Rot. Bonds31

About [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite (PubChem CID 87876310) has the molecular formula C67H117O11P3 and a molecular weight of 1191.58 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite
PubChem CID87876310
Molecular FormulaC67H117O11P3
Molecular Weight1191.58 g/mol
Exact Mass1190.78
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)CCCCCCCOC(CCCCCCCC(C)C)C(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C42H63O3P.C25H54O8P2/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-22(2)15-11-7-5-9-13-17-24(31-18-14-10-6-8-12-16-23(3)4)25(19-26,20-32-34(27)28)21-33-35(29)30/h19-27H,1-18H3;22-24,26-30H,5-21H2,1-4H3
InChIKeyLGBQQESQCCMFCV-UHFFFAOYSA-N
XLogP19.43
TPSA156.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.58
LogP ≤ 519.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite (CID 87876310) is [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite is CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)CCCCCCCOC(CCCCCCCC(C)C)C(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite?
The InChIKey is LGBQQESQCCMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O3P.C25H54O8P2/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-22(2)15-11-7-5-9-13-17-24(31-18-14-10-6-8-12-16-23(3)4)25(19-26,20-32-34(27)28)21-33-35(29)30/h19-27H,1-18H3;22-24,26-30H,5-21H2,1-4H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite has a molecular weight of 1191.58 g/mol, XLogP of 19.43, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-11-methyl-3-(8-methylnonoxy)dodecyl] dihydrogen phosphite;tris(2,4-ditert-butylphenyl) phosphite is sourced from PubChem (CID 87876310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).