2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C21H48O9P2 — CID 158240195

IUPAC2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCC(O)(CCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C21H44O4.H4O5P2/c1-3-5-7-9-11-13-15-21(25,20(17-22,18-23)19-24)16-14-12-10-8-6-4-2;1-6(2)5-7(3)4/h22-25H,3-19H2,1-2H3;1-4H
InChIKeyGFLIYGDOQWRMTI-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.61
Rot. Bonds20

About 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158240195) has the molecular formula C21H48O9P2 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID158240195
Molecular FormulaC21H48O9P2
Molecular Weight506.55 g/mol
Exact Mass506.28
IUPAC Name2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCC(O)(CCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C21H44O4.H4O5P2/c1-3-5-7-9-11-13-15-21(25,20(17-22,18-23)19-24)16-14-12-10-8-6-4-2;1-6(2)5-7(3)4/h22-25H,3-19H2,1-2H3;1-4H
InChIKeyGFLIYGDOQWRMTI-UHFFFAOYSA-N
XLogP3.61
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 53.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
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)-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-propyloctane-1,2-diol
CID 88923937
2,3-dipentyloctane-1,2,3-triol
CID 87058897
2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
CID 159512974
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
2-ethyltridecane-1,2-diol
CID 88923996

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 158240195) is 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is CCCCCCCCC(O)(CCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is GFLIYGDOQWRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4.H4O5P2/c1-3-5-7-9-11-13-15-21(25,20(17-22,18-23)19-24)16-14-12-10-8-6-4-2;1-6(2)5-7(3)4/h22-25H,3-19H2,1-2H3;1-4H.
What are the key properties of 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 506.55 g/mol, XLogP of 3.61, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158240195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).