[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate

C22H42O6 — CID 4122814

IUPAC[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
InChIKeyIYFATESGLOUGBX-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.49
Rot. Bonds17

About [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate

[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate (PubChem CID 4122814) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate
PubChem CID4122814
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
InChIKeyIYFATESGLOUGBX-UHFFFAOYSA-N
XLogP3.49
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
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-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate (CID 4122814) is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O.
What is the InChIKey of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate?
The InChIKey is IYFATESGLOUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3.
What are the key properties of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate?
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate has a molecular weight of 402.57 g/mol, XLogP of 3.49, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 4122814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).