[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate

C24H44O6 — CID 5385498

IUPAC[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+
InChIKeyNWGKJDSIEKMTRX-MDZDMXLPSA-N
MW428.61 g/mol
LogP4.05
Rot. Bonds18

About [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate

[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate (PubChem CID 5385498) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate
PubChem CID5385498
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+
InChIKeyNWGKJDSIEKMTRX-MDZDMXLPSA-N
XLogP4.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate?
The IUPAC name of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate (CID 5385498) is [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate.
What is the SMILES notation for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate?
The canonical SMILES for [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O.
What is the InChIKey of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate?
The InChIKey is NWGKJDSIEKMTRX-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+.
What are the key properties of [2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate?
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-octadec-9-enoate has a molecular weight of 428.61 g/mol, XLogP of 4.05, 18 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] (E)-octadec-9-enoate is sourced from PubChem (CID 5385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).