ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C12H18O4 — CID 21430989

IUPACethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(C)(C)CC(=O)C2OC21C
InChIInChI=1S/C12H18O4/c1-5-15-10(14)8-11(2,3)6-7(13)9-12(8,4)16-9/h8-9H,5-6H2,1-4H3
InChIKeySNKNAHLYYJUHMY-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.32
Rot. Bonds2

About ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate

ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 21430989) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID21430989
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(C)(C)CC(=O)C2OC21C
InChIInChI=1S/C12H18O4/c1-5-15-10(14)8-11(2,3)6-7(13)9-12(8,4)16-9/h8-9H,5-6H2,1-4H3
InChIKeySNKNAHLYYJUHMY-UHFFFAOYSA-N
XLogP1.32
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.32
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 ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 21430989) is ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1C(C)(C)CC(=O)C2OC21C.
What is the InChIKey of ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is SNKNAHLYYJUHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-10(14)8-11(2,3)6-7(13)9-12(8,4)16-9/h8-9H,5-6H2,1-4H3.
What are the key properties of ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,3-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 21430989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).