icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate

C28H38O3S — CID 173278010

IUPACicosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)c1ccccc1SC
InChIInChI=1S/C28H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)31-28(30)25-22-20-21-23-26(25)32-2/h7-8,10-11,13-14,16-17,20-23H,3-6,9,12,15,18-19,24H2,1-2H3
InChIKeySDHZDXDZUMZWQZ-UHFFFAOYSA-N
MW454.68 g/mol
LogP8.24
Rot. Bonds16

About icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate

icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate (PubChem CID 173278010) has the molecular formula C28H38O3S and a molecular weight of 454.68 g/mol. Its IUPAC name is icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Nameicosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate
PubChem CID173278010
Molecular FormulaC28H38O3S
Molecular Weight454.68 g/mol
Exact Mass454.25
IUPAC Nameicosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)c1ccccc1SC
InChIInChI=1S/C28H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)31-28(30)25-22-20-21-23-26(25)32-2/h7-8,10-11,13-14,16-17,20-23H,3-6,9,12,15,18-19,24H2,1-2H3
InChIKeySDHZDXDZUMZWQZ-UHFFFAOYSA-N
XLogP8.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
CID 174880378
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
hexanoyl 2-aminobenzoate
CID 87304192

Frequently Asked Questions

What is the IUPAC name of icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate?
The IUPAC name of icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate (CID 173278010) is icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate.
What is the SMILES notation for icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate?
The canonical SMILES for icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)c1ccccc1SC.
What is the InChIKey of icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate?
The InChIKey is SDHZDXDZUMZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)31-28(30)25-22-20-21-23-26(25)32-2/h7-8,10-11,13-14,16-17,20-23H,3-6,9,12,15,18-19,24H2,1-2H3.
What are the key properties of icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate?
icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate has a molecular weight of 454.68 g/mol, XLogP of 8.24, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-5,8,11,14-tetraenoyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 173278010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).