4-decanoyloxythiolane-3-carboxylic acid

C15H26O4S — CID 18952922

IUPAC4-decanoyloxythiolane-3-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1CSCC1C(=O)O
InChIInChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-14(16)19-13-11-20-10-12(13)15(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyNPDHWPCUMOAGTP-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.49
Rot. Bonds10

About 4-decanoyloxythiolane-3-carboxylic acid

4-decanoyloxythiolane-3-carboxylic acid (PubChem CID 18952922) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-decanoyloxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-decanoyloxythiolane-3-carboxylic acid
PubChem CID18952922
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Name4-decanoyloxythiolane-3-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1CSCC1C(=O)O
InChIInChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-14(16)19-13-11-20-10-12(13)15(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyNPDHWPCUMOAGTP-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.49
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 4-decanoyloxythiolane-3-carboxylic acid?
The IUPAC name of 4-decanoyloxythiolane-3-carboxylic acid (CID 18952922) is 4-decanoyloxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-decanoyloxythiolane-3-carboxylic acid?
The canonical SMILES for 4-decanoyloxythiolane-3-carboxylic acid is CCCCCCCCCC(=O)OC1CSCC1C(=O)O.
What is the InChIKey of 4-decanoyloxythiolane-3-carboxylic acid?
The InChIKey is NPDHWPCUMOAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-14(16)19-13-11-20-10-12(13)15(17)18/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of 4-decanoyloxythiolane-3-carboxylic acid?
4-decanoyloxythiolane-3-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxythiolane-3-carboxylic acid is sourced from PubChem (CID 18952922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).