methyl 13-acetyloxyoctadeca-9,11,15-trienoate

C21H34O4 — CID 162894313

IUPACmethyl 13-acetyloxyoctadeca-9,11,15-trienoate
SMILESCCC=CCC(C=CC=CCCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H34O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h5,9,11,13-14,17,20H,4,6-8,10,12,15-16,18H2,1-3H3
InChIKeyXXQCJTKSMNNZSF-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.29
Rot. Bonds14

About methyl 13-acetyloxyoctadeca-9,11,15-trienoate

methyl 13-acetyloxyoctadeca-9,11,15-trienoate (PubChem CID 162894313) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 13-acetyloxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Namemethyl 13-acetyloxyoctadeca-9,11,15-trienoate
PubChem CID162894313
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 13-acetyloxyoctadeca-9,11,15-trienoate
SMILESCCC=CCC(C=CC=CCCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H34O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h5,9,11,13-14,17,20H,4,6-8,10,12,15-16,18H2,1-3H3
InChIKeyXXQCJTKSMNNZSF-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 13-acetyloxyoctadeca-9,11,15-trienoate 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 (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
methyl (Z)-octadec-15-enoate
CID 12963319
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(13R)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 71355571
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244

Frequently Asked Questions

What is the IUPAC name of methyl 13-acetyloxyoctadeca-9,11,15-trienoate?
The IUPAC name of methyl 13-acetyloxyoctadeca-9,11,15-trienoate (CID 162894313) is methyl 13-acetyloxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for methyl 13-acetyloxyoctadeca-9,11,15-trienoate?
The canonical SMILES for methyl 13-acetyloxyoctadeca-9,11,15-trienoate is CCC=CCC(C=CC=CCCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 13-acetyloxyoctadeca-9,11,15-trienoate?
The InChIKey is XXQCJTKSMNNZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h5,9,11,13-14,17,20H,4,6-8,10,12,15-16,18H2,1-3H3.
What are the key properties of methyl 13-acetyloxyoctadeca-9,11,15-trienoate?
methyl 13-acetyloxyoctadeca-9,11,15-trienoate has a molecular weight of 350.50 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-acetyloxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 162894313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).