sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate

C21H32O2S — CID 123431287

IUPACsulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OS
InChIInChI=1S/C21H32O2S/c1-3-4-5-6-8-11-14-17-20(2)18-15-12-9-7-10-13-16-19-21(22)23-24/h4-5,7-8,10-12,15,17,24H,3,6,9,13-14,16,18-19H2,1-2H3
InChIKeyBEOJWUKNTWHWEB-UHFFFAOYSA-N
MW348.55 g/mol
LogP6.69
Rot. Bonds13

About sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate

sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate (PubChem CID 123431287) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Namesulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate
PubChem CID123431287
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Namesulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OS
InChIInChI=1S/C21H32O2S/c1-3-4-5-6-8-11-14-17-20(2)18-15-12-9-7-10-13-16-19-21(22)23-24/h4-5,7-8,10-12,15,17,24H,3,6,9,13-14,16,18-19H2,1-2H3
InChIKeyBEOJWUKNTWHWEB-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 56.69
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 11-methylicosa-5,8,11,14,17-pentaenoate
CID 123385546
13-methyldocosa-7,10,13,16,19-pentaen-3-one
CID 123703858
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138263697
(3Z,6Z,9Z,12Z,15Z,20E)-20-methyltricosa-3,6,9,12,15,20-hexaene
CID 162073402
(5Z,8Z,11Z,14E,17Z)-15-hydroperoxyicosa-5,8,11,14,17-pentaenoic acid
CID 131888630
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
CID 165304151
methyl dodeca-6,9-dienoate
CID 123311078

Frequently Asked Questions

What is the IUPAC name of sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate (CID 123431287) is sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OS.
What is the InChIKey of sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The InChIKey is BEOJWUKNTWHWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S/c1-3-4-5-6-8-11-14-17-20(2)18-15-12-9-7-10-13-16-19-21(22)23-24/h4-5,7-8,10-12,15,17,24H,3,6,9,13-14,16,18-19H2,1-2H3.
What are the key properties of sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate?
sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate has a molecular weight of 348.55 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123431287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).