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

C21H36O4 — CID 162889134

IUPACmethyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H36O4/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/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3/b11-9-,17-14+/t20-/m0/s1
InChIKeyFVCFYYSXQUEISL-NLGUUUQVSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds15

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

methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate (PubChem CID 162889134) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
PubChem CID162889134
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
SMILESCCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OC(C)=O
InChIInChI=1S/C21H36O4/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/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3/b11-9-,17-14+/t20-/m0/s1
InChIKeyFVCFYYSXQUEISL-NLGUUUQVSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-13-acetyloxyoctadeca-9,11-dienoate?
The IUPAC name of methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate (CID 162889134) is methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate.
What is the SMILES notation for methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate?
The canonical SMILES for methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate is CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate?
The InChIKey is FVCFYYSXQUEISL-NLGUUUQVSA-N. The full InChI is InChI=1S/C21H36O4/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/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3/b11-9-,17-14+/t20-/m0/s1.
What are the key properties of methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate?
methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate is sourced from PubChem (CID 162889134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).