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

C21H40O4 — CID 87479246

IUPAC1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)25-19(2)24-3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t19?,20-/m1/s1
InChIKeyXBWVOZVKLMJPCN-BBMDZZGQSA-N
MW356.55 g/mol
LogP5.53
Rot. Bonds17

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

1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87479246) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87479246
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)OC
InChIInChI=1S/C21H40O4/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)25-19(2)24-3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t19?,20-/m1/s1
InChIKeyXBWVOZVKLMJPCN-BBMDZZGQSA-N
XLogP5.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.53
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

icosan-9-yl 12-hydroxyoctadec-9-enoate
CID 71340306
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
CID 175883907
CID 175883907
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
hexadecan-4-yl (12R)-12-hydroxyoctadec-9-enoate
CID 91107487
1-propan-2-yloxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553035
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[2-[(E,12S)-12-hydroxyoctadec-9-enoyl]oxy-3-[(E,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E,12R)-12-hydroxyoctadec-9-enoate
CID 162856855
1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553530
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87479246) is 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)OC.
What is the InChIKey of 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XBWVOZVKLMJPCN-BBMDZZGQSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)25-19(2)24-3/h11,14,19-20,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t19?,20-/m1/s1.
What are the key properties of 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 356.55 g/mol, XLogP of 5.53, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87479246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).