tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate

C13H18O4 — CID 129072305

IUPACtert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1C2CC(=O)CC21
InChIInChI=1S/C13H18O4/c1-13(2,3)17-11(16)6-10(15)12-8-4-7(14)5-9(8)12/h8-9,12H,4-6H2,1-3H3
InChIKeyNCYOBAUVPDHLSD-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate

tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate (PubChem CID 129072305) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
PubChem CID129072305
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
SMILESCC(C)(C)OC(=O)CC(=O)C1C2CC(=O)CC21
InChIInChI=1S/C13H18O4/c1-13(2,3)17-11(16)6-10(15)12-8-4-7(14)5-9(8)12/h8-9,12H,4-6H2,1-3H3
InChIKeyNCYOBAUVPDHLSD-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate?
The IUPAC name of tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate (CID 129072305) is tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate?
The canonical SMILES for tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate is CC(C)(C)OC(=O)CC(=O)C1C2CC(=O)CC21.
What is the InChIKey of tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate?
The InChIKey is NCYOBAUVPDHLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)17-11(16)6-10(15)12-8-4-7(14)5-9(8)12/h8-9,12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate?
tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate has a molecular weight of 238.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate is sourced from PubChem (CID 129072305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).