[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C36H68O3 — CID 124524443

IUPAC[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H68O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h13-14,24,28,35,37H,3-12,15-23,25-27,29-34H2,1-2H3/b14-13+,28-24-/t35-/m1/s1
InChIKeyVUEAHKMMTNDIEH-WDFFUWIMSA-N
MW548.94 g/mol
LogP11.58
Rot. Bonds31

About [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 124524443) has the molecular formula C36H68O3 and a molecular weight of 548.94 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID124524443
Molecular FormulaC36H68O3
Molecular Weight548.94 g/mol
Exact Mass548.52
IUPAC Name[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C36H68O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h13-14,24,28,35,37H,3-12,15-23,25-27,29-34H2,1-2H3/b14-13+,28-24-/t35-/m1/s1
InChIKeyVUEAHKMMTNDIEH-WDFFUWIMSA-N
XLogP11.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

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Related Compounds

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
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553531
16-(12-hydroxyhexadec-9-enoyloxy)hexadec-9-enoic acid
CID 91323012

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 124524443) is [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCCCC/C=C/CCCCCCCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is VUEAHKMMTNDIEH-WDFFUWIMSA-N. The full InChI is InChI=1S/C36H68O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h13-14,24,28,35,37H,3-12,15-23,25-27,29-34H2,1-2H3/b14-13+,28-24-/t35-/m1/s1.
What are the key properties of [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 548.94 g/mol, XLogP of 11.58, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 124524443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).