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

C34H66O3 — CID 168953438

IUPAC[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-34(36)37-32-28-24-21-18-15-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1
InChIKeyQJAPGOGKFCERIO-AYTKPMRMSA-N
MW522.90 g/mol
LogP11.02
Rot. Bonds30

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

[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate (PubChem CID 168953438) has the molecular formula C34H66O3 and a molecular weight of 522.90 g/mol. Its IUPAC name is [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate.

Molecular Properties

Compound Name[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
PubChem CID168953438
Molecular FormulaC34H66O3
Molecular Weight522.90 g/mol
Exact Mass522.50
IUPAC Name[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-34(36)37-32-28-24-21-18-15-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1
InChIKeyQJAPGOGKFCERIO-AYTKPMRMSA-N
XLogP11.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 511.02
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] octatriacontanoate
CID 168953362
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] hexadecanoate?
The IUPAC name of [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate (CID 168953438) is [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate.
What is the SMILES notation for [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate?
The canonical SMILES for [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate?
The InChIKey is QJAPGOGKFCERIO-AYTKPMRMSA-N. The full InChI is InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-17-20-23-27-31-34(36)37-32-28-24-21-18-15-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1.
What are the key properties of [(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate?
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate has a molecular weight of 522.90 g/mol, XLogP of 11.02, 30 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] hexadecanoate is sourced from PubChem (CID 168953438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).