3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid

C22H38O4S — CID 123327676

IUPAC3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(CSC)C(=O)O
InChIInChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-20(19-27-2)22(24)25/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3,(H,24,25)
InChIKeyOZWRNXFUPCTGCV-UHFFFAOYSA-N
MW398.61 g/mol
LogP6.16
Rot. Bonds18

About 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid

3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid (PubChem CID 123327676) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid
PubChem CID123327676
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(CSC)C(=O)O
InChIInChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-20(19-27-2)22(24)25/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3,(H,24,25)
InChIKeyOZWRNXFUPCTGCV-UHFFFAOYSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid?
The IUPAC name of 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid (CID 123327676) is 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid is CCCCCC=CCC=CCCCCCCCC(=O)OC(CSC)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid?
The InChIKey is OZWRNXFUPCTGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-20(19-27-2)22(24)25/h7-8,10-11,20H,3-6,9,12-19H2,1-2H3,(H,24,25).
What are the key properties of 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid?
3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid has a molecular weight of 398.61 g/mol, XLogP of 6.16, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-octadeca-9,12-dienoyloxypropanoic acid is sourced from PubChem (CID 123327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).