ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate

C10H14O3 — CID 118105566

IUPACethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CCC2CC21
InChIInChI=1S/C10H14O3/c1-2-13-10(12)9-7-5-6(7)3-4-8(9)11/h6-7,9H,2-5H2,1H3
InChIKeyRUOGIPHBXVFCSR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds2

About ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate

ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 118105566) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
PubChem CID118105566
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)CCC2CC21
InChIInChI=1S/C10H14O3/c1-2-13-10(12)9-7-5-6(7)3-4-8(9)11/h6-7,9H,2-5H2,1H3
InChIKeyRUOGIPHBXVFCSR-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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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Related Compounds

cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
ethyl 3,7-dioxo-1,2,5,6,8,8a-hexahydroindolizine-8-carboxylate
CID 13179720
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163835
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 1-methyl-5-oxo-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 13215574
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate (CID 118105566) is ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate is CCOC(=O)C1C(=O)CCC2CC21.
What is the InChIKey of ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is RUOGIPHBXVFCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-13-10(12)9-7-5-6(7)3-4-8(9)11/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate?
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 118105566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).