3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol

C29H61O2P — CID 22750519

IUPAC3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCP(CC(C)C)CC(O)CO
InChIInChI=1S/C29H61O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(26-28(2)3)27-29(31)25-30/h28-31H,4-27H2,1-3H3
InChIKeyMANNYOJSRXEYEW-UHFFFAOYSA-N
MW472.78 g/mol
LogP9.30
Rot. Bonds26

About 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol

3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol (PubChem CID 22750519) has the molecular formula C29H61O2P and a molecular weight of 472.78 g/mol. Its IUPAC name is 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol
PubChem CID22750519
Molecular FormulaC29H61O2P
Molecular Weight472.78 g/mol
Exact Mass472.44
IUPAC Name3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCP(CC(C)C)CC(O)CO
InChIInChI=1S/C29H61O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(26-28(2)3)27-29(31)25-30/h28-31H,4-27H2,1-3H3
InChIKeyMANNYOJSRXEYEW-UHFFFAOYSA-N
XLogP9.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

tris(trioctylphosphane);tungsten
CID 158972203
4-dihexylphosphanylbutyl(dihexyl)phosphane
CID 90109945
hexane;2-methylpropan-1-ol
CID 19979471
hexyl-octyl-pentylphosphane
CID 90108526
tricosane-1,2-diol
CID 42607324
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
bis[3-[bis(2-methylpropyl)phosphanyl]propyl]-ethylphosphane
CID 58654524
dodecane;trioctylphosphane;dihydrobromide
CID 173344161

Frequently Asked Questions

What is the IUPAC name of 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol?
The IUPAC name of 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol (CID 22750519) is 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol.
What is the SMILES notation for 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol?
The canonical SMILES for 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol is CCCCCCCCCCCCCCCCCCCCCCP(CC(C)C)CC(O)CO.
What is the InChIKey of 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol?
The InChIKey is MANNYOJSRXEYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61O2P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32(26-28(2)3)27-29(31)25-30/h28-31H,4-27H2,1-3H3.
What are the key properties of 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol?
3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol has a molecular weight of 472.78 g/mol, XLogP of 9.30, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[docosyl(2-methylpropyl)phosphanyl]propane-1,2-diol is sourced from PubChem (CID 22750519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).