2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate

C21H36O2S — CID 142700306

IUPAC2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(C)S
InChIInChI=1S/C21H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(2)24/h4-5,7-8,10-11,20,24H,3,6,9,12-19H2,1-2H3/b5-4+,8-7+,11-10+
InChIKeyYBNKGPLDPLJCSC-JSIPCRQOSA-N
MW352.58 g/mol
LogP6.44
Rot. Bonds15

About 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate

2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 142700306) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID142700306
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Name2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(C)S
InChIInChI=1S/C21H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(2)24/h4-5,7-8,10-11,20,24H,3,6,9,12-19H2,1-2H3/b5-4+,8-7+,11-10+
InChIKeyYBNKGPLDPLJCSC-JSIPCRQOSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[[(6Z,9Z)-dodeca-6,9-dienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138153573
[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
CID 165279564
[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
CID 165313833
[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165196752
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
CID 165184783
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
CID 165253233
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
CID 165256647
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
CID 165239736
2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
CID 165207230
[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate
CID 165311669
2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
CID 165231350
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
CID 165250834

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The IUPAC name of 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 142700306) is 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(C)S.
What is the InChIKey of 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
The InChIKey is YBNKGPLDPLJCSC-JSIPCRQOSA-N. The full InChI is InChI=1S/C21H36O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(2)24/h4-5,7-8,10-11,20,24H,3,6,9,12-19H2,1-2H3/b5-4+,8-7+,11-10+.
What are the key properties of 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate?
2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 352.58 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 142700306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).