3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid

C23H38O2S — CID 54005425

IUPAC3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCSCCC(=O)O
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23(24)25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25)
InChIKeyKONOIKUOSPIYDU-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.34
Rot. Bonds18

About 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid

3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid (PubChem CID 54005425) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid
PubChem CID54005425
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCCSCCC(=O)O
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23(24)25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25)
InChIKeyKONOIKUOSPIYDU-UHFFFAOYSA-N
XLogP7.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid?
The IUPAC name of 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid (CID 54005425) is 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid.
What is the SMILES notation for 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid?
The canonical SMILES for 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid is CCCCCC=CCC=CCC=CCC=CCCCCSCCC(=O)O.
What is the InChIKey of 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid?
The InChIKey is KONOIKUOSPIYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23(24)25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,24,25).
What are the key properties of 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid?
3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid has a molecular weight of 378.62 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosa-5,8,11,14-tetraenylsulfanylpropanoic acid is sourced from PubChem (CID 54005425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).