18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid

C36H68O5 — CID 91488204

IUPAC18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O5/c1-2-3-4-24-29-34(37)30-25-20-16-13-14-18-22-27-32-36(40)41-33-28-23-19-15-11-9-7-5-6-8-10-12-17-21-26-31-35(38)39/h20,25,34,37H,2-19,21-24,26-33H2,1H3,(H,38,39)/t34-/m1/s1
InChIKeyJPMIRNWIFMIUHB-UUWRZZSWSA-N
MW580.94 g/mol
LogP10.86
Rot. Bonds33

About 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid

18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid (PubChem CID 91488204) has the molecular formula C36H68O5 and a molecular weight of 580.94 g/mol. Its IUPAC name is 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
PubChem CID91488204
Molecular FormulaC36H68O5
Molecular Weight580.94 g/mol
Exact Mass580.51
IUPAC Name18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H68O5/c1-2-3-4-24-29-34(37)30-25-20-16-13-14-18-22-27-32-36(40)41-33-28-23-19-15-11-9-7-5-6-8-10-12-17-21-26-31-35(38)39/h20,25,34,37H,2-19,21-24,26-33H2,1H3,(H,38,39)/t34-/m1/s1
InChIKeyJPMIRNWIFMIUHB-UUWRZZSWSA-N
XLogP10.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
CID 91323012
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid?
The IUPAC name of 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid (CID 91488204) is 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid.
What is the SMILES notation for 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid?
The canonical SMILES for 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid?
The InChIKey is JPMIRNWIFMIUHB-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H68O5/c1-2-3-4-24-29-34(37)30-25-20-16-13-14-18-22-27-32-36(40)41-33-28-23-19-15-11-9-7-5-6-8-10-12-17-21-26-31-35(38)39/h20,25,34,37H,2-19,21-24,26-33H2,1H3,(H,38,39)/t34-/m1/s1.
What are the key properties of 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid?
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid has a molecular weight of 580.94 g/mol, XLogP of 10.86, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid is sourced from PubChem (CID 91488204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).