ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol

C23H48O7 — CID 175259239

IUPACethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCO
InChIInChI=1S/C18H34O2.C3H8O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;3-4H,1-2H2/b10-9-;;
InChIKeyVASUZGXMOCJVGK-XXAVUKJNSA-N
MW436.63 g/mol
LogP3.41
Rot. Bonds18

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

ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (PubChem CID 175259239) has the molecular formula C23H48O7 and a molecular weight of 436.63 g/mol. Its IUPAC name is ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
PubChem CID175259239
Molecular FormulaC23H48O7
Molecular Weight436.63 g/mol
Exact Mass436.34
IUPAC Nameethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCO
InChIInChI=1S/C18H34O2.C3H8O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;3-4H,1-2H2/b10-9-;;
InChIKeyVASUZGXMOCJVGK-XXAVUKJNSA-N
XLogP3.41
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 53.41
H-Bond Donors ≤ 56
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 ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The IUPAC name of ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol (CID 175259239) is ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol.
What is the SMILES notation for ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The canonical SMILES for ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(O)CO.OCCO.
What is the InChIKey of ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
The InChIKey is VASUZGXMOCJVGK-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C3H8O3.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;3-4H,1-2H2/b10-9-;;.
What are the key properties of ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol?
ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol has a molecular weight of 436.63 g/mol, XLogP of 3.41, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;(Z)-octadec-9-enoic acid;propane-1,2,3-triol is sourced from PubChem (CID 175259239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).