ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate

C10H14O3 — CID 19899042

IUPACethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CC1CCCC2=O
InChIInChI=1S/C10H14O3/c1-2-13-9(12)10-6-7(10)4-3-5-8(10)11/h7H,2-6H2,1H3
InChIKeyAEDPKBSRZLMCAE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds2

About ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate

ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 19899042) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID19899042
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CC1CCCC2=O
InChIInChI=1S/C10H14O3/c1-2-13-9(12)10-6-7(10)4-3-5-8(10)11/h7H,2-6H2,1H3
InChIKeyAEDPKBSRZLMCAE-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
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 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 19899042) is ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)C12CC1CCCC2=O.
What is the InChIKey of ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is AEDPKBSRZLMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-13-9(12)10-6-7(10)4-3-5-8(10)11/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate?
ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 19899042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).