1-dioctadecylphosphanylpropane-1,2,3-triol

C39H81O3P — CID 87400132

IUPAC1-dioctadecylphosphanylpropane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCP(CCCCCCCCCCCCCCCCCC)C(O)C(O)CO
InChIInChI=1S/C39H81O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(39(42)38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-42H,3-37H2,1-2H3
InChIKeyXEYGYLVCJOOAAH-UHFFFAOYSA-N
MW629.05 g/mol
LogP12.66
Rot. Bonds37

About 1-dioctadecylphosphanylpropane-1,2,3-triol

1-dioctadecylphosphanylpropane-1,2,3-triol (PubChem CID 87400132) has the molecular formula C39H81O3P and a molecular weight of 629.05 g/mol. Its IUPAC name is 1-dioctadecylphosphanylpropane-1,2,3-triol.

Molecular Properties

Compound Name1-dioctadecylphosphanylpropane-1,2,3-triol
PubChem CID87400132
Molecular FormulaC39H81O3P
Molecular Weight629.05 g/mol
Exact Mass628.59
IUPAC Name1-dioctadecylphosphanylpropane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCP(CCCCCCCCCCCCCCCCCC)C(O)C(O)CO
InChIInChI=1S/C39H81O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(39(42)38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-42H,3-37H2,1-2H3
InChIKeyXEYGYLVCJOOAAH-UHFFFAOYSA-N
XLogP12.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 512.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

diheptyl(propan-2-yl)phosphane
CID 22497662
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
diheptyl(pentan-3-yl)phosphane
CID 87508325
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
dioctyl(tetracosan-8-yl)phosphane
CID 159416945
1-dihexylphosphanyloctyl(dihexyl)phosphane
CID 90111410
1-dihexylphosphanylhexyl(dihexyl)phosphane
CID 90112069
4-pentyldodecane-1,2,3-triol
CID 175047891
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720

Frequently Asked Questions

What is the IUPAC name of 1-dioctadecylphosphanylpropane-1,2,3-triol?
The IUPAC name of 1-dioctadecylphosphanylpropane-1,2,3-triol (CID 87400132) is 1-dioctadecylphosphanylpropane-1,2,3-triol.
What is the SMILES notation for 1-dioctadecylphosphanylpropane-1,2,3-triol?
The canonical SMILES for 1-dioctadecylphosphanylpropane-1,2,3-triol is CCCCCCCCCCCCCCCCCCP(CCCCCCCCCCCCCCCCCC)C(O)C(O)CO.
What is the InChIKey of 1-dioctadecylphosphanylpropane-1,2,3-triol?
The InChIKey is XEYGYLVCJOOAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H81O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(39(42)38(41)37-40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-42H,3-37H2,1-2H3.
What are the key properties of 1-dioctadecylphosphanylpropane-1,2,3-triol?
1-dioctadecylphosphanylpropane-1,2,3-triol has a molecular weight of 629.05 g/mol, XLogP of 12.66, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dioctadecylphosphanylpropane-1,2,3-triol is sourced from PubChem (CID 87400132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).