3-octanoyloxythiolane-2-carboxylic acid

C13H22O4S — CID 18952983

IUPAC3-octanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C13H22O4S/c1-2-3-4-5-6-7-11(14)17-10-8-9-18-12(10)13(15)16/h10,12H,2-9H2,1H3,(H,15,16)
InChIKeyUNXFFNCOGCHBGH-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.85
Rot. Bonds8

About 3-octanoyloxythiolane-2-carboxylic acid

3-octanoyloxythiolane-2-carboxylic acid (PubChem CID 18952983) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-octanoyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-octanoyloxythiolane-2-carboxylic acid
PubChem CID18952983
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name3-octanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C13H22O4S/c1-2-3-4-5-6-7-11(14)17-10-8-9-18-12(10)13(15)16/h10,12H,2-9H2,1H3,(H,15,16)
InChIKeyUNXFFNCOGCHBGH-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.85
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-octanoyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-octanoyloxythiolane-2-carboxylic acid (CID 18952983) is 3-octanoyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-octanoyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-octanoyloxythiolane-2-carboxylic acid is CCCCCCCC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-octanoyloxythiolane-2-carboxylic acid?
The InChIKey is UNXFFNCOGCHBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-2-3-4-5-6-7-11(14)17-10-8-9-18-12(10)13(15)16/h10,12H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-octanoyloxythiolane-2-carboxylic acid?
3-octanoyloxythiolane-2-carboxylic acid has a molecular weight of 274.38 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octanoyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).