ethyl (Z,12R)-12-hydroxyoctadec-9-enoate

C20H38O3 — CID 6437405

IUPACethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKeyAZXVZUBIFYQWJK-KWRJMZDGSA-N
MW326.52 g/mol
LogP5.56
Rot. Bonds16

About ethyl (Z,12R)-12-hydroxyoctadec-9-enoate

ethyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 6437405) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is ethyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID6437405
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Nameethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKeyAZXVZUBIFYQWJK-KWRJMZDGSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.56
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
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
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
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553531

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of ethyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 6437405) is ethyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for ethyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is AZXVZUBIFYQWJK-KWRJMZDGSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1.
What are the key properties of ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 326.52 g/mol, XLogP of 5.56, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6437405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).