4-methylsulfanyl-2-octadecanoyloxybutanoic acid

C23H44O4S — CID 155640314

IUPAC4-methylsulfanyl-2-octadecanoyloxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCSC)C(=O)O
InChIInChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)27-21(23(25)26)19-20-28-2/h21H,3-20H2,1-2H3,(H,25,26)
InChIKeyTXBNPKCIDXLKRP-UHFFFAOYSA-N
MW416.67 g/mol
LogP7.00
Rot. Bonds21

About 4-methylsulfanyl-2-octadecanoyloxybutanoic acid

4-methylsulfanyl-2-octadecanoyloxybutanoic acid (PubChem CID 155640314) has the molecular formula C23H44O4S and a molecular weight of 416.67 g/mol. Its IUPAC name is 4-methylsulfanyl-2-octadecanoyloxybutanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-octadecanoyloxybutanoic acid
PubChem CID155640314
Molecular FormulaC23H44O4S
Molecular Weight416.67 g/mol
Exact Mass416.30
IUPAC Name4-methylsulfanyl-2-octadecanoyloxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCSC)C(=O)O
InChIInChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)27-21(23(25)26)19-20-28-2/h21H,3-20H2,1-2H3,(H,25,26)
InChIKeyTXBNPKCIDXLKRP-UHFFFAOYSA-N
XLogP7.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
2-pentacosanoyloxybutanoic acid
CID 138267114
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-octadecanoyloxybutanoic acid?
The IUPAC name of 4-methylsulfanyl-2-octadecanoyloxybutanoic acid (CID 155640314) is 4-methylsulfanyl-2-octadecanoyloxybutanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-octadecanoyloxybutanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-octadecanoyloxybutanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-octadecanoyloxybutanoic acid?
The InChIKey is TXBNPKCIDXLKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)27-21(23(25)26)19-20-28-2/h21H,3-20H2,1-2H3,(H,25,26).
What are the key properties of 4-methylsulfanyl-2-octadecanoyloxybutanoic acid?
4-methylsulfanyl-2-octadecanoyloxybutanoic acid has a molecular weight of 416.67 g/mol, XLogP of 7.00, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-octadecanoyloxybutanoic acid is sourced from PubChem (CID 155640314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).