2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one

C8H12O4 — CID 21397305

IUPAC2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCOC1OC(C)C(=O)C2OC12
InChIInChI=1S/C8H12O4/c1-3-10-8-7-6(12-7)5(9)4(2)11-8/h4,6-8H,3H2,1-2H3
InChIKeyVPOBZOGAFVUGIX-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.10
Rot. Bonds2

About 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one

2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 21397305) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID21397305
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCOC1OC(C)C(=O)C2OC12
InChIInChI=1S/C8H12O4/c1-3-10-8-7-6(12-7)5(9)4(2)11-8/h4,6-8H,3H2,1-2H3
InChIKeyVPOBZOGAFVUGIX-UHFFFAOYSA-N
XLogP0.10
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 21397305) is 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCOC1OC(C)C(=O)C2OC12.
What is the InChIKey of 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is VPOBZOGAFVUGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-10-8-7-6(12-7)5(9)4(2)11-8/h4,6-8H,3H2,1-2H3.
What are the key properties of 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 172.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 21397305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).