ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C13H20O3 — CID 519961

IUPACethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C13H20O3/c1-5-16-11(15)9-8-6-7-13(4,10(9)14)12(8,2)3/h8-9H,5-7H2,1-4H3
InChIKeyZYSAZWUGDXRNFJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

About ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate

ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 519961) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID519961
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C13H20O3/c1-5-16-11(15)9-8-6-7-13(4,10(9)14)12(8,2)3/h8-9H,5-7H2,1-4H3
InChIKeyZYSAZWUGDXRNFJ-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
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 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 519961) is ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZYSAZWUGDXRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-16-11(15)9-8-6-7-13(4,10(9)14)12(8,2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 519961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).