3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

C23H44O4 — CID 87553531

IUPAC3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCOCC
InChIInChI=1S/C23H44O4/c1-3-5-6-13-17-22(24)18-14-11-9-7-8-10-12-15-19-23(25)27-21-16-20-26-4-2/h11,14,22,24H,3-10,12-13,15-21H2,1-2H3/b14-11-/t22-/m1/s1
InChIKeyXJZJGYRKPCPWPP-QOYCNBSOSA-N
MW384.60 g/mol
LogP5.96
Rot. Bonds20

About 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87553531) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87553531
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCOCC
InChIInChI=1S/C23H44O4/c1-3-5-6-13-17-22(24)18-14-11-9-7-8-10-12-15-19-23(25)27-21-16-20-26-4-2/h11,14,22,24H,3-10,12-13,15-21H2,1-2H3/b14-11-/t22-/m1/s1
InChIKeyXJZJGYRKPCPWPP-QOYCNBSOSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
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

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
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87553531) is 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCOCC.
What is the InChIKey of 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XJZJGYRKPCPWPP-QOYCNBSOSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-5-6-13-17-22(24)18-14-11-9-7-8-10-12-15-19-23(25)27-21-16-20-26-4-2/h11,14,22,24H,3-10,12-13,15-21H2,1-2H3/b14-11-/t22-/m1/s1.
What are the key properties of 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 384.60 g/mol, XLogP of 5.96, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87553531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).