2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol

C26H54O6 — CID 133065424

IUPAC2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol
SMILESCC(C)CCCCCCCCCCCCCCCOCC(O)COCC(CO)(CO)CO
InChIInChI=1S/C26H54O6/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-31-18-25(30)19-32-23-26(20-27,21-28)22-29/h24-25,27-30H,3-23H2,1-2H3
InChIKeyQWVUXEBWAZOACQ-UHFFFAOYSA-N
MW462.71 g/mol
LogP4.46
Rot. Bonds25

About 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol

2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol (PubChem CID 133065424) has the molecular formula C26H54O6 and a molecular weight of 462.71 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol
PubChem CID133065424
Molecular FormulaC26H54O6
Molecular Weight462.71 g/mol
Exact Mass462.39
IUPAC Name2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol
SMILESCC(C)CCCCCCCCCCCCCCCOCC(O)COCC(CO)(CO)CO
InChIInChI=1S/C26H54O6/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-31-18-25(30)19-32-23-26(20-27,21-28)22-29/h24-25,27-30H,3-23H2,1-2H3
InChIKeyQWVUXEBWAZOACQ-UHFFFAOYSA-N
XLogP4.46
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.71
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol (CID 133065424) is 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol is CC(C)CCCCCCCCCCCCCCCOCC(O)COCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol?
The InChIKey is QWVUXEBWAZOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O6/c1-24(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-31-18-25(30)19-32-23-26(20-27,21-28)22-29/h24-25,27-30H,3-23H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol has a molecular weight of 462.71 g/mol, XLogP of 4.46, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(16-methylheptadecoxy)propoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 133065424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).