1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone

C14H20O3 — CID 54560266

IUPAC1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
SMILESO=C(CC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O3/c15-10(9-2-4-12-14(7-9)17-12)5-8-1-3-11-13(6-8)16-11/h8-9,11-14H,1-7H2
InChIKeyZQAXDHSHDQOFHU-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.08
Rot. Bonds3

About 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone

1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone (PubChem CID 54560266) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone.

Molecular Properties

Compound Name1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
PubChem CID54560266
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone
SMILESO=C(CC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O3/c15-10(9-2-4-12-14(7-9)17-12)5-8-1-3-11-13(6-8)16-11/h8-9,11-14H,1-7H2
InChIKeyZQAXDHSHDQOFHU-UHFFFAOYSA-N
XLogP2.08
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
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 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone?
The IUPAC name of 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone (CID 54560266) is 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone.
What is the SMILES notation for 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone?
The canonical SMILES for 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone is O=C(CC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone?
The InChIKey is ZQAXDHSHDQOFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-10(9-2-4-12-14(7-9)17-12)5-8-1-3-11-13(6-8)16-11/h8-9,11-14H,1-7H2.
What are the key properties of 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone?
1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(7-oxabicyclo[4.1.0]heptan-3-yl)ethanone is sourced from PubChem (CID 54560266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).