4-heptanoyloxythiolane-3-carboxylic acid

C12H20O4S — CID 18953091

IUPAC4-heptanoyloxythiolane-3-carboxylic acid
SMILESCCCCCCC(=O)OC1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-3-4-5-6-11(13)16-10-8-17-7-9(10)12(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyKBWMIXPJUXTXNB-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.32
Rot. Bonds7

About 4-heptanoyloxythiolane-3-carboxylic acid

4-heptanoyloxythiolane-3-carboxylic acid (PubChem CID 18953091) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-heptanoyloxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-heptanoyloxythiolane-3-carboxylic acid
PubChem CID18953091
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name4-heptanoyloxythiolane-3-carboxylic acid
SMILESCCCCCCC(=O)OC1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-3-4-5-6-11(13)16-10-8-17-7-9(10)12(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyKBWMIXPJUXTXNB-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.32
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-heptanoyloxythiolane-3-carboxylic acid?
The IUPAC name of 4-heptanoyloxythiolane-3-carboxylic acid (CID 18953091) is 4-heptanoyloxythiolane-3-carboxylic acid.
What is the SMILES notation for 4-heptanoyloxythiolane-3-carboxylic acid?
The canonical SMILES for 4-heptanoyloxythiolane-3-carboxylic acid is CCCCCCC(=O)OC1CSCC1C(=O)O.
What is the InChIKey of 4-heptanoyloxythiolane-3-carboxylic acid?
The InChIKey is KBWMIXPJUXTXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-2-3-4-5-6-11(13)16-10-8-17-7-9(10)12(14)15/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-heptanoyloxythiolane-3-carboxylic acid?
4-heptanoyloxythiolane-3-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptanoyloxythiolane-3-carboxylic acid is sourced from PubChem (CID 18953091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).