[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate

C56H110O3 — CID 168953362

IUPAC[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C56H110O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-45-49-53-56(58)59-54-50-46-43-40-37-38-41-44-48-52-55(57)51-47-8-6-4-2/h44,48,55,57H,3-43,45-47,49-54H2,1-2H3/b48-44-/t55-/m1/s1
InChIKeyLJGDLRHXKCGKLW-WCRWLHKUSA-N
MW831.49 g/mol
LogP19.60
Rot. Bonds52

About [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate

[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate (PubChem CID 168953362) has the molecular formula C56H110O3 and a molecular weight of 831.49 g/mol. Its IUPAC name is [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate.

Molecular Properties

Compound Name[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
PubChem CID168953362
Molecular FormulaC56H110O3
Molecular Weight831.49 g/mol
Exact Mass830.85
IUPAC Name[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C56H110O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-45-49-53-56(58)59-54-50-46-43-40-37-38-41-44-48-52-55(57)51-47-8-6-4-2/h44,48,55,57H,3-43,45-47,49-54H2,1-2H3/b48-44-/t55-/m1/s1
InChIKeyLJGDLRHXKCGKLW-WCRWLHKUSA-N
XLogP19.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 519.60
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'}

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Related Compounds

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(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
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 [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate?
The IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate (CID 168953362) is [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate.
What is the SMILES notation for [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate?
The canonical SMILES for [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate?
The InChIKey is LJGDLRHXKCGKLW-WCRWLHKUSA-N. The full InChI is InChI=1S/C56H110O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-45-49-53-56(58)59-54-50-46-43-40-37-38-41-44-48-52-55(57)51-47-8-6-4-2/h44,48,55,57H,3-43,45-47,49-54H2,1-2H3/b48-44-/t55-/m1/s1.
What are the key properties of [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate?
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate has a molecular weight of 831.49 g/mol, XLogP of 19.60, 52 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate is sourced from PubChem (CID 168953362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).