3-decanoyloxythiolane-2-carboxylic acid

C15H26O4S — CID 18952971

IUPAC3-decanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-13(16)19-12-10-11-20-14(12)15(17)18/h12,14H,2-11H2,1H3,(H,17,18)
InChIKeyGQFYTYNELGMXNC-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.63
Rot. Bonds10

About 3-decanoyloxythiolane-2-carboxylic acid

3-decanoyloxythiolane-2-carboxylic acid (PubChem CID 18952971) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-decanoyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-decanoyloxythiolane-2-carboxylic acid
PubChem CID18952971
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Name3-decanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-13(16)19-12-10-11-20-14(12)15(17)18/h12,14H,2-11H2,1H3,(H,17,18)
InChIKeyGQFYTYNELGMXNC-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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-decanoyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-decanoyloxythiolane-2-carboxylic acid (CID 18952971) is 3-decanoyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-decanoyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-decanoyloxythiolane-2-carboxylic acid is CCCCCCCCCC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-decanoyloxythiolane-2-carboxylic acid?
The InChIKey is GQFYTYNELGMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S/c1-2-3-4-5-6-7-8-9-13(16)19-12-10-11-20-14(12)15(17)18/h12,14H,2-11H2,1H3,(H,17,18).
What are the key properties of 3-decanoyloxythiolane-2-carboxylic acid?
3-decanoyloxythiolane-2-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).