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

C10H16O4 — CID 21397301

IUPAC4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCC1OC(OC(C)C)C2OC2C1=O
InChIInChI=1S/C10H16O4/c1-4-6-7(11)8-9(14-8)10(13-6)12-5(2)3/h5-6,8-10H,4H2,1-3H3
InChIKeyNGRZZJNAJUAHJL-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.88
Rot. Bonds3

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

4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 21397301) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID21397301
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCC1OC(OC(C)C)C2OC2C1=O
InChIInChI=1S/C10H16O4/c1-4-6-7(11)8-9(14-8)10(13-6)12-5(2)3/h5-6,8-10H,4H2,1-3H3
InChIKeyNGRZZJNAJUAHJL-UHFFFAOYSA-N
XLogP0.88
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.88
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-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 21397301) is 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCC1OC(OC(C)C)C2OC2C1=O.
What is the InChIKey of 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is NGRZZJNAJUAHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-7(11)8-9(14-8)10(13-6)12-5(2)3/h5-6,8-10H,4H2,1-3H3.
What are the key properties of 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one?
4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 200.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-propan-2-yloxy-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 21397301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).