3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid

C24H46O4S — CID 22335784

IUPAC3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C24H46O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)19-22-29-21-18-23(25)26/h2-22H2,1H3,(H,25,26)
InChIKeyVKJLYEDTHCTCOH-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.39
Rot. Bonds23

About 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid

3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid (PubChem CID 22335784) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid
PubChem CID22335784
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O
InChIInChI=1S/C24H46O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)19-22-29-21-18-23(25)26/h2-22H2,1H3,(H,25,26)
InChIKeyVKJLYEDTHCTCOH-UHFFFAOYSA-N
XLogP7.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid (CID 22335784) is 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O.
What is the InChIKey of 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid?
The InChIKey is VKJLYEDTHCTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27)19-22-29-21-18-23(25)26/h2-22H2,1H3,(H,25,26).
What are the key properties of 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid?
3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid has a molecular weight of 430.70 g/mol, XLogP of 7.39, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 22335784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).