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

C19H36O3 — CID 6507945

IUPACmethyl (E,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-LVMGUKCRSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds15

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

methyl (E,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 6507945) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl (E,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (E,12R)-12-hydroxyoctadec-9-enoate
PubChem CID6507945
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl (E,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-LVMGUKCRSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (E,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of methyl (E,12R)-12-hydroxyoctadec-9-enoate (CID 6507945) is methyl (E,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for methyl (E,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for methyl (E,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XKGDWZQXVZSXAO-LVMGUKCRSA-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 (E,12R)-12-hydroxyoctadec-9-enoate?
methyl (E,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 (E,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6507945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).