3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C15H22O4 — CID 87435740

IUPAC3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CCC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C15H22O4/c16-14(17)15(6-4-11-13(8-15)19-11)5-3-9-1-2-10-12(7-9)18-10/h9-13H,1-8H2,(H,16,17)
InChIKeyOJSJRFBCZAWODB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87435740) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87435740
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CCC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C15H22O4/c16-14(17)15(6-4-11-13(8-15)19-11)5-3-9-1-2-10-12(7-9)18-10/h9-13H,1-8H2,(H,16,17)
InChIKeyOJSJRFBCZAWODB-UHFFFAOYSA-N
XLogP2.36
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87435740) is 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1(CCC2CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is OJSJRFBCZAWODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c16-14(17)15(6-4-11-13(8-15)19-11)5-3-9-1-2-10-12(7-9)18-10/h9-13H,1-8H2,(H,16,17).
What are the key properties of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87435740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).