ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate

C23H40O2S — CID 59187793

IUPACethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(SC)C(=O)OCC
InChIInChI=1S/C23H40O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,22H,4-5,8,11,14-21H2,1-3H3/b7-6-,10-9-,13-12-
InChIKeyNLAAJCUSXJUQBX-QNEBEIHSSA-N
MW380.64 g/mol
LogP7.26
Rot. Bonds17

About ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate

ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate (PubChem CID 59187793) has the molecular formula C23H40O2S and a molecular weight of 380.64 g/mol. Its IUPAC name is ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate.

Molecular Properties

Compound Nameethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate
PubChem CID59187793
Molecular FormulaC23H40O2S
Molecular Weight380.64 g/mol
Exact Mass380.27
IUPAC Nameethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(SC)C(=O)OCC
InChIInChI=1S/C23H40O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,22H,4-5,8,11,14-21H2,1-3H3/b7-6-,10-9-,13-12-
InChIKeyNLAAJCUSXJUQBX-QNEBEIHSSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 57.26
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 (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate?
The IUPAC name of ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate (CID 59187793) is ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate.
What is the SMILES notation for ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate?
The canonical SMILES for ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(SC)C(=O)OCC.
What is the InChIKey of ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate?
The InChIKey is NLAAJCUSXJUQBX-QNEBEIHSSA-N. The full InChI is InChI=1S/C23H40O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(26-3)23(24)25-5-2/h6-7,9-10,12-13,22H,4-5,8,11,14-21H2,1-3H3/b7-6-,10-9-,13-12-.
What are the key properties of ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate?
ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate has a molecular weight of 380.64 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trienoate is sourced from PubChem (CID 59187793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).