3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol

C24H48O5 — CID 6437995

IUPAC3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(O)CO
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+
InChIKeyLPMWAAKSDNAAFA-MDZDMXLPSA-N
MW416.64 g/mol
LogP4.77
Rot. Bonds23

About 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol

3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol (PubChem CID 6437995) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol
PubChem CID6437995
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol
SMILESCCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(O)CO
InChIInChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+
InChIKeyLPMWAAKSDNAAFA-MDZDMXLPSA-N
XLogP4.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol?
The IUPAC name of 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol (CID 6437995) is 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol is CCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(O)CO.
What is the InChIKey of 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol?
The InChIKey is LPMWAAKSDNAAFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+.
What are the key properties of 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol?
3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol has a molecular weight of 416.64 g/mol, XLogP of 4.77, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-diol is sourced from PubChem (CID 6437995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).