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

C19H36O3 — CID 5354133

IUPACmethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1
InChIKeyXKGDWZQXVZSXAO-ADYSOMBNSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds15

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

methyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 5354133) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID5354133
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1
InChIKeyXKGDWZQXVZSXAO-ADYSOMBNSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.17
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

CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of methyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 5354133) is methyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for methyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XKGDWZQXVZSXAO-ADYSOMBNSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1.
What are the key properties of methyl (Z,12R)-12-hydroxyoctadec-9-enoate?
methyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 5354133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).