2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol

C24H48O4 — CID 173408731

IUPAC2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(C)C(CO)(CO)CO
InChIInChI=1S/C24H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23(2)24(20-25,21-26)22-27/h10-11,23,25-27H,3-9,12-22H2,1-2H3
InChIKeyWDAYQYRZHDKMAZ-UHFFFAOYSA-N
MW400.64 g/mol
LogP5.39
Rot. Bonds21

About 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol (PubChem CID 173408731) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
PubChem CID173408731
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(C)C(CO)(CO)CO
InChIInChI=1S/C24H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23(2)24(20-25,21-26)22-27/h10-11,23,25-27H,3-9,12-22H2,1-2H3
InChIKeyWDAYQYRZHDKMAZ-UHFFFAOYSA-N
XLogP5.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol 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-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
2,2-dimethyl-3-octoxybutan-1-ol
CID 18961352
(E)-1-(1-ethoxyethoxy)heptadec-8-ene
CID 10496409
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
2-tetradec-6-enoxybutanoic acid
CID 90725661
(Z)-1-butoxyheptadec-8-ene
CID 87205101
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87441562
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
CID 173349308
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol (CID 173408731) is 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol is CCCCCCCCC=CCCCCCCCCOC(C)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol?
The InChIKey is WDAYQYRZHDKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23(2)24(20-25,21-26)22-27/h10-11,23,25-27H,3-9,12-22H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol has a molecular weight of 400.64 g/mol, XLogP of 5.39, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol is sourced from PubChem (CID 173408731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).