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

C39H74O5 — CID 24802520

IUPAC[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-
InChIKeyIIPIJHXZZCPSGV-ZPHPHTNESA-N
MW623.02 g/mol
LogP11.73
Rot. Bonds35

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

[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 24802520) has the molecular formula C39H74O5 and a molecular weight of 623.02 g/mol. Its IUPAC name is [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
PubChem CID24802520
Molecular FormulaC39H74O5
Molecular Weight623.02 g/mol
Exact Mass622.55
IUPAC Name[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-
InChIKeyIIPIJHXZZCPSGV-ZPHPHTNESA-N
XLogP11.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 511.73
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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Related Compounds

[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The IUPAC name of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (CID 24802520) is [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The canonical SMILES for [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The InChIKey is IIPIJHXZZCPSGV-ZPHPHTNESA-N. The full InChI is InChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-.
What are the key properties of [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 623.02 g/mol, XLogP of 11.73, 35 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] octadecanoate is sourced from PubChem (CID 24802520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).