5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid

C11H16O6 — CID 174864360

IUPAC5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid
SMILESO=C(O)C1CCOCCC1C(=O)OCC1CO1
InChIInChI=1S/C11H16O6/c12-10(13)8-1-3-15-4-2-9(8)11(14)17-6-7-5-16-7/h7-9H,1-6H2,(H,12,13)
InChIKeySZTGZTFKQAEZLF-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.06
Rot. Bonds4

About 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid

5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid (PubChem CID 174864360) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid
PubChem CID174864360
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid
SMILESO=C(O)C1CCOCCC1C(=O)OCC1CO1
InChIInChI=1S/C11H16O6/c12-10(13)8-1-3-15-4-2-9(8)11(14)17-6-7-5-16-7/h7-9H,1-6H2,(H,12,13)
InChIKeySZTGZTFKQAEZLF-UHFFFAOYSA-N
XLogP0.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid?
The IUPAC name of 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid (CID 174864360) is 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid.
What is the SMILES notation for 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid?
The canonical SMILES for 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid is O=C(O)C1CCOCCC1C(=O)OCC1CO1.
What is the InChIKey of 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid?
The InChIKey is SZTGZTFKQAEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c12-10(13)8-1-3-15-4-2-9(8)11(14)17-6-7-5-16-7/h7-9H,1-6H2,(H,12,13).
What are the key properties of 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid?
5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethoxycarbonyl)oxepane-4-carboxylic acid is sourced from PubChem (CID 174864360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).