6-oxabicyclo[3.1.0]hexane-1-carboxylic acid

C6H8O3 — CID 45120305

IUPAC6-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CCCC1O2
InChIInChI=1S/C6H8O3/c7-5(8)6-3-1-2-4(6)9-6/h4H,1-3H2,(H,7,8)
InChIKeyLILYZLXOYWVABN-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.39
Rot. Bonds1

About 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid

6-oxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 45120305) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name6-oxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID45120305
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name6-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CCCC1O2
InChIInChI=1S/C6H8O3/c7-5(8)6-3-1-2-4(6)9-6/h4H,1-3H2,(H,7,8)
InChIKeyLILYZLXOYWVABN-UHFFFAOYSA-N
XLogP0.39
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 45120305) is 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CCCC1O2.
What is the InChIKey of 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is LILYZLXOYWVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5(8)6-3-1-2-4(6)9-6/h4H,1-3H2,(H,7,8).
What are the key properties of 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
6-oxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 45120305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).