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

C18H42O9P2 — CID 162048403

IUPAC2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCC(O)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C18H38O4.H4O5P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)18(14-19,15-20)16-21;1-6(2)5-7(3)4/h17,19-22H,2-16H2,1H3;1-4H
InChIKeyYYFJBFQNTPRKOS-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.44
Rot. Bonds18

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

2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 162048403) has the molecular formula C18H42O9P2 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID162048403
Molecular FormulaC18H42O9P2
Molecular Weight464.47 g/mol
Exact Mass464.23
IUPAC Name2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCC(O)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C18H38O4.H4O5P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)18(14-19,15-20)16-21;1-6(2)5-7(3)4/h17,19-22H,2-16H2,1H3;1-4H
InChIKeyYYFJBFQNTPRKOS-UHFFFAOYSA-N
XLogP2.44
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 52.44
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'}

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Related Compounds

2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
CID 159732665
2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 174795055
3,3-diethyldecan-4-ol
CID 150278197
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175901565
2-octadecylhenicosane-1,2,3-triol
CID 19002635
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 162048403) is 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is CCCCCCCCCCCCCC(O)C(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is YYFJBFQNTPRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4.H4O5P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)18(14-19,15-20)16-21;1-6(2)5-7(3)4/h17,19-22H,2-16H2,1H3;1-4H.
What are the key properties of 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 464.47 g/mol, XLogP of 2.44, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 162048403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).