ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate

C15H24O3 — CID 134857898

IUPACethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12C(=O)CCC(C(C)C)C1C2CC
InChIInChI=1S/C15H24O3/c1-5-11-13-10(9(3)4)7-8-12(16)15(11,13)14(17)18-6-2/h9-11,13H,5-8H2,1-4H3
InChIKeyBFJVHBYQBVTUSX-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.83
Rot. Bonds4

About ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate

ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 134857898) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate
PubChem CID134857898
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12C(=O)CCC(C(C)C)C1C2CC
InChIInChI=1S/C15H24O3/c1-5-11-13-10(9(3)4)7-8-12(16)15(11,13)14(17)18-6-2/h9-11,13H,5-8H2,1-4H3
InChIKeyBFJVHBYQBVTUSX-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate (CID 134857898) is ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)C12C(=O)CCC(C(C)C)C1C2CC.
What is the InChIKey of ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is BFJVHBYQBVTUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-11-13-10(9(3)4)7-8-12(16)15(11,13)14(17)18-6-2/h9-11,13H,5-8H2,1-4H3.
What are the key properties of ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate?
ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 134857898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).