[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C39H72O5 — CID 5497165

IUPAC[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyDRAWQKGUORNASA-CLFAGFIQSA-N
MW621.00 g/mol
LogP11.51
Rot. Bonds34

About [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 5497165) has the molecular formula C39H72O5 and a molecular weight of 621.00 g/mol. Its IUPAC name is [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID5497165
Molecular FormulaC39H72O5
Molecular Weight621.00 g/mol
Exact Mass620.54
IUPAC Name[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyDRAWQKGUORNASA-CLFAGFIQSA-N
XLogP11.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 511.51
H-Bond Donors ≤ 51
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 [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 5497165) is [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is DRAWQKGUORNASA-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-.
What are the key properties of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 621.00 g/mol, XLogP of 11.51, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 5497165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).