3-nonanoyloxythiolane-2-carboxylic acid

C14H24O4S — CID 18953038

IUPAC3-nonanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C14H24O4S/c1-2-3-4-5-6-7-8-12(15)18-11-9-10-19-13(11)14(16)17/h11,13H,2-10H2,1H3,(H,16,17)
InChIKeyICQZWIYRYKIURC-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.24
Rot. Bonds9

About 3-nonanoyloxythiolane-2-carboxylic acid

3-nonanoyloxythiolane-2-carboxylic acid (PubChem CID 18953038) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-nonanoyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-nonanoyloxythiolane-2-carboxylic acid
PubChem CID18953038
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name3-nonanoyloxythiolane-2-carboxylic acid
SMILESCCCCCCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C14H24O4S/c1-2-3-4-5-6-7-8-12(15)18-11-9-10-19-13(11)14(16)17/h11,13H,2-10H2,1H3,(H,16,17)
InChIKeyICQZWIYRYKIURC-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.24
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-nonanoyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-nonanoyloxythiolane-2-carboxylic acid (CID 18953038) is 3-nonanoyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-nonanoyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-nonanoyloxythiolane-2-carboxylic acid is CCCCCCCCC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-nonanoyloxythiolane-2-carboxylic acid?
The InChIKey is ICQZWIYRYKIURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-2-3-4-5-6-7-8-12(15)18-11-9-10-19-13(11)14(16)17/h11,13H,2-10H2,1H3,(H,16,17).
What are the key properties of 3-nonanoyloxythiolane-2-carboxylic acid?
3-nonanoyloxythiolane-2-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonanoyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18953038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).