methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate

C23H42O5 — CID 89373758

IUPACmethyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)[C@@H](C)OC
InChIInChI=1S/C23H42O5/c1-5-6-7-14-17-21(28-23(25)20(2)26-3)18-15-12-10-8-9-11-13-16-19-22(24)27-4/h12,15,20-21H,5-11,13-14,16-19H2,1-4H3/b15-12-/t20-,21?/m1/s1
InChIKeyFPAWPJLHPYULES-DYDKFFJDSA-N
MW398.58 g/mol
LogP5.75
Rot. Bonds18

About methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate

methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate (PubChem CID 89373758) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
PubChem CID89373758
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Namemethyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)[C@@H](C)OC
InChIInChI=1S/C23H42O5/c1-5-6-7-14-17-21(28-23(25)20(2)26-3)18-15-12-10-8-9-11-13-16-19-22(24)27-4/h12,15,20-21H,5-11,13-14,16-19H2,1-4H3/b15-12-/t20-,21?/m1/s1
InChIKeyFPAWPJLHPYULES-DYDKFFJDSA-N
XLogP5.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
methyl (E,12R)-12-fluorooctadec-9-enoate
CID 177494328
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate (CID 89373758) is methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC(=O)[C@@H](C)OC.
What is the InChIKey of methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate?
The InChIKey is FPAWPJLHPYULES-DYDKFFJDSA-N. The full InChI is InChI=1S/C23H42O5/c1-5-6-7-14-17-21(28-23(25)20(2)26-3)18-15-12-10-8-9-11-13-16-19-22(24)27-4/h12,15,20-21H,5-11,13-14,16-19H2,1-4H3/b15-12-/t20-,21?/m1/s1.
What are the key properties of methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate?
methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate has a molecular weight of 398.58 g/mol, XLogP of 5.75, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate is sourced from PubChem (CID 89373758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).