2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid

C41H91O12P3 — CID 159964077

IUPAC2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.H4O5P2.H3O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)5-7(3)4;1-4(2)3/h42-45H,3-39H2,1-2H3;1-4H;1-3H
InChIKeyODRWJRFALQTLOR-UHFFFAOYSA-N
MW869.09 g/mol
LogP10.60
Rot. Bonds40

About 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid

2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid (PubChem CID 159964077) has the molecular formula C41H91O12P3 and a molecular weight of 869.09 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
PubChem CID159964077
Molecular FormulaC41H91O12P3
Molecular Weight869.09 g/mol
Exact Mass868.57
IUPAC Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.H4O5P2.H3O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)5-7(3)4;1-4(2)3/h42-45H,3-39H2,1-2H3;1-4H;1-3H
InChIKeyODRWJRFALQTLOR-UHFFFAOYSA-N
XLogP10.60
TPSA231.76 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.09
LogP ≤ 510.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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

2,2-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
3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid
CID 172786900
2-butyltetradecane-1,2-diol
CID 88924076
2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
CID 159512974
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-decyl-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 87965517
2-propyloctane-1,2-diol
CID 88923937
2,3-dipentyloctane-1,2,3-triol
CID 87058897
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid (CID 159964077) is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid is CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)O.OP(O)OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid?
The InChIKey is ODRWJRFALQTLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O4.H4O5P2.H3O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2)5-7(3)4;1-4(2)3/h42-45H,3-39H2,1-2H3;1-4H;1-3H.
What are the key properties of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid?
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid has a molecular weight of 869.09 g/mol, XLogP of 10.60, 40 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid is sourced from PubChem (CID 159964077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).