2,3-dihydroxypropyl 2-hexadecylicosanoate

C39H78O4 — CID 175104838

IUPAC2,3-dihydroxypropyl 2-hexadecylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38,40-41H,3-36H2,1-2H3
InChIKeyWHGQWCGOYZHLLY-UHFFFAOYSA-N
MW611.05 g/mol
LogP12.02
Rot. Bonds36

About 2,3-dihydroxypropyl 2-hexadecylicosanoate

2,3-dihydroxypropyl 2-hexadecylicosanoate (PubChem CID 175104838) has the molecular formula C39H78O4 and a molecular weight of 611.05 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hexadecylicosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hexadecylicosanoate
PubChem CID175104838
Molecular FormulaC39H78O4
Molecular Weight611.05 g/mol
Exact Mass610.59
IUPAC Name2,3-dihydroxypropyl 2-hexadecylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38,40-41H,3-36H2,1-2H3
InChIKeyWHGQWCGOYZHLLY-UHFFFAOYSA-N
XLogP12.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 2-hexadecylicosanoate 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

2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
CID 91757308
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hexadecylicosanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-hexadecylicosanoate (CID 175104838) is 2,3-dihydroxypropyl 2-hexadecylicosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hexadecylicosanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-hexadecylicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-hexadecylicosanoate?
The InChIKey is WHGQWCGOYZHLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(39(42)43-36-38(41)35-40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h37-38,40-41H,3-36H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-hexadecylicosanoate?
2,3-dihydroxypropyl 2-hexadecylicosanoate has a molecular weight of 611.05 g/mol, XLogP of 12.02, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hexadecylicosanoate is sourced from PubChem (CID 175104838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).