methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate

C19H34O3 — CID 20839371

IUPACmethyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCC(O)C(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11,18,20H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-
InChIKeyCIOUQKGNHMSZRR-NQLNTKRDSA-N
MW310.48 g/mol
LogP4.94
Rot. Bonds14

About methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate

methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate (PubChem CID 20839371) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
PubChem CID20839371
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCC(O)C(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11,18,20H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-
InChIKeyCIOUQKGNHMSZRR-NQLNTKRDSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.94
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 (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate 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 (2S)-2-hydroxyheptanoate
CID 71444954
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl 2-hydroxynon-7-enoate
CID 174951133
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxydocos-13-enoic acid
CID 18923931

Frequently Asked Questions

What is the IUPAC name of methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate?
The IUPAC name of methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate (CID 20839371) is methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate.
What is the SMILES notation for methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate?
The canonical SMILES for methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCC(O)C(=O)OC.
What is the InChIKey of methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate?
The InChIKey is CIOUQKGNHMSZRR-NQLNTKRDSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11,18,20H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-.
What are the key properties of methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate?
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate has a molecular weight of 310.48 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate is sourced from PubChem (CID 20839371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).