methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate

C21H34O4 — CID 162894314

IUPACmethyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
SMILESCC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=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/b11-9-,13-5-,17-14+/t20-/m0/s1
InChIKeyXXQCJTKSMNNZSF-FKTZYJHZSA-N
MW350.50 g/mol
LogP5.29
Rot. Bonds14

About methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate

methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate (PubChem CID 162894314) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate.

Molecular Properties

Compound Namemethyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
PubChem CID162894314
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
SMILESCC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=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/b11-9-,13-5-,17-14+/t20-/m0/s1
InChIKeyXXQCJTKSMNNZSF-FKTZYJHZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate?
The IUPAC name of methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate (CID 162894314) is methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate.
What is the SMILES notation for methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate?
The canonical SMILES for methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate is CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate?
The InChIKey is XXQCJTKSMNNZSF-FKTZYJHZSA-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/b11-9-,13-5-,17-14+/t20-/m0/s1.
What are the key properties of methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate?
methyl (9Z,11E,13S,15Z)-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 (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 162894314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).