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

C23H44O4 — CID 87553530

IUPAC1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OCC
InChIInChI=1S/C23H44O4/c1-4-7-8-15-18-21(24)19-16-13-11-9-10-12-14-17-20-22(25)27-23(5-2)26-6-3/h13,16,21,23-24H,4-12,14-15,17-20H2,1-3H3/b16-13-/t21-,23?/m1/s1
InChIKeyLFHGCYLXNPMIAI-VJXKLFSBSA-N
MW384.60 g/mol
LogP6.31
Rot. Bonds19

About 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate

1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87553530) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87553530
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OCC
InChIInChI=1S/C23H44O4/c1-4-7-8-15-18-21(24)19-16-13-11-9-10-12-14-17-20-22(25)27-23(5-2)26-6-3/h13,16,21,23-24H,4-12,14-15,17-20H2,1-3H3/b16-13-/t21-,23?/m1/s1
InChIKeyLFHGCYLXNPMIAI-VJXKLFSBSA-N
XLogP6.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553035
icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
1-ethoxypropyl icosa-5,8,11,14-tetraenoate
CID 173105653
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87479246
CID 175883907
CID 175883907
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87553530) is 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(CC)OCC.
What is the InChIKey of 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is LFHGCYLXNPMIAI-VJXKLFSBSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-7-8-15-18-21(24)19-16-13-11-9-10-12-14-17-20-22(25)27-23(5-2)26-6-3/h13,16,21,23-24H,4-12,14-15,17-20H2,1-3H3/b16-13-/t21-,23?/m1/s1.
What are the key properties of 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate?
1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 384.60 g/mol, XLogP of 6.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).