4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one

C8H12O4 — CID 13011781

IUPAC4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCC1OC(OC)C2OC2C1=O
InChIInChI=1S/C8H12O4/c1-3-4-5(9)6-7(12-6)8(10-2)11-4/h4,6-8H,3H2,1-2H3
InChIKeyFPJQUXXJCTZHSU-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.10
Rot. Bonds2

About 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one

4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 13011781) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID13011781
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCC1OC(OC)C2OC2C1=O
InChIInChI=1S/C8H12O4/c1-3-4-5(9)6-7(12-6)8(10-2)11-4/h4,6-8H,3H2,1-2H3
InChIKeyFPJQUXXJCTZHSU-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 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 13011781) is 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCC1OC(OC)C2OC2C1=O.
What is the InChIKey of 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is FPJQUXXJCTZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-5(9)6-7(12-6)8(10-2)11-4/h4,6-8H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
4-ethyl-2-methoxy-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 4-ethyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 13011781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).