2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol

C25H52O8 — CID 6437548

IUPAC2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCOCCO
InChIInChI=1S/C18H34O2.C4H10O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;4-1-3(6)2-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;3-6H,1-2H2/b10-9-;;
InChIKeyIOFMDFOFVYSWLA-XXAVUKJNSA-N
MW480.68 g/mol
LogP3.43
Rot. Bonds21

About 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol

2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (PubChem CID 6437548) has the molecular formula C25H52O8 and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
PubChem CID6437548
Molecular FormulaC25H52O8
Molecular Weight480.68 g/mol
Exact Mass480.37
IUPAC Name2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCOCCO
InChIInChI=1S/C18H34O2.C4H10O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;4-1-3(6)2-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;3-6H,1-2H2/b10-9-;;
InChIKeyIOFMDFOFVYSWLA-XXAVUKJNSA-N
XLogP3.43
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (CID 6437548) is 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The InChIKey is IOFMDFOFVYSWLA-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C4H10O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6;4-1-3(6)2-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-6H,1-4H2;3-6H,1-2H2/b10-9-;;.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol has a molecular weight of 480.68 g/mol, XLogP of 3.43, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is sourced from PubChem (CID 6437548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).