ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate

C21H36O2S — CID 59187763

IUPACethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(SC)C(=O)OCC
InChIInChI=1S/C21H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-3)21(22)23-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3/b7-6-,10-9-,13-12-
InChIKeyCLZJPAIUMHTSES-QNEBEIHSSA-N
MW352.58 g/mol
LogP6.48
Rot. Bonds15

About ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate

ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate (PubChem CID 59187763) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate
PubChem CID59187763
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Nameethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(SC)C(=O)OCC
InChIInChI=1S/C21H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-3)21(22)23-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3/b7-6-,10-9-,13-12-
InChIKeyCLZJPAIUMHTSES-QNEBEIHSSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate (CID 59187763) is ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(SC)C(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate?
The InChIKey is CLZJPAIUMHTSES-QNEBEIHSSA-N. The full InChI is InChI=1S/C21H36O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-3)21(22)23-5-2/h6-7,9-10,12-13,20H,4-5,8,11,14-19H2,1-3H3/b7-6-,10-9-,13-12-.
What are the key properties of ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate has a molecular weight of 352.58 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-2-methylsulfanyloctadeca-9,12,15-trienoate is sourced from PubChem (CID 59187763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).