methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C15H24O3 — CID 56689736

IUPACmethyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CC(C(C)(C)C)CC(C1)C2=O
InChIInChI=1S/C15H24O3/c1-15(2,3)12-7-9-5-11(14(17)18-4)6-10(8-12)13(9)16/h9-12H,5-8H2,1-4H3
InChIKeyOPONRELARPSAIU-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.83
Rot. Bonds1

About methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate

methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 56689736) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID56689736
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CC(C(C)(C)C)CC(C1)C2=O
InChIInChI=1S/C15H24O3/c1-15(2,3)12-7-9-5-11(14(17)18-4)6-10(8-12)13(9)16/h9-12H,5-8H2,1-4H3
InChIKeyOPONRELARPSAIU-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 56689736) is methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1CC2CC(C(C)(C)C)CC(C1)C2=O.
What is the InChIKey of methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OPONRELARPSAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-15(2,3)12-7-9-5-11(14(17)18-4)6-10(8-12)13(9)16/h9-12H,5-8H2,1-4H3.
What are the key properties of methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 56689736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).