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

C19H36O3 — CID 13406970

IUPACmethyl (Z)-9-hydroxyoctadec-12-enoate
SMILESCCCCC/C=C\CCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,18,20H,3-6,8,10-17H2,1-2H3/b9-7-
InChIKeyCQVPXNVLTFUYEO-CLFYSBASSA-N
MW312.49 g/mol
LogP5.17
Rot. Bonds15

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

methyl (Z)-9-hydroxyoctadec-12-enoate (PubChem CID 13406970) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl (Z)-9-hydroxyoctadec-12-enoate.

Molecular Properties

Compound Namemethyl (Z)-9-hydroxyoctadec-12-enoate
PubChem CID13406970
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl (Z)-9-hydroxyoctadec-12-enoate
SMILESCCCCC/C=C\CCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,18,20H,3-6,8,10-17H2,1-2H3/b9-7-
InChIKeyCQVPXNVLTFUYEO-CLFYSBASSA-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'}

Analyze methyl (Z)-9-hydroxyoctadec-12-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-9-hydroxyoctadec-12-enoate?
The IUPAC name of methyl (Z)-9-hydroxyoctadec-12-enoate (CID 13406970) is methyl (Z)-9-hydroxyoctadec-12-enoate.
What is the SMILES notation for methyl (Z)-9-hydroxyoctadec-12-enoate?
The canonical SMILES for methyl (Z)-9-hydroxyoctadec-12-enoate is CCCCC/C=C\CCC(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-9-hydroxyoctadec-12-enoate?
The InChIKey is CQVPXNVLTFUYEO-CLFYSBASSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,18,20H,3-6,8,10-17H2,1-2H3/b9-7-.
What are the key properties of methyl (Z)-9-hydroxyoctadec-12-enoate?
methyl (Z)-9-hydroxyoctadec-12-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)-9-hydroxyoctadec-12-enoate is sourced from PubChem (CID 13406970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).