methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate

C13H18O3 — CID 102508654

IUPACmethyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
SMILESCOC(=O)C12C(=O)C3CCC1C2C(C)(C)C3
InChIInChI=1S/C13H18O3/c1-12(2)6-7-4-5-8-9(12)13(8,10(7)14)11(15)16-3/h7-9H,4-6H2,1-3H3
InChIKeyZNSKOYOTIIPFED-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds1

About methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate

methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate (PubChem CID 102508654) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
PubChem CID102508654
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
SMILESCOC(=O)C12C(=O)C3CCC1C2C(C)(C)C3
InChIInChI=1S/C13H18O3/c1-12(2)6-7-4-5-8-9(12)13(8,10(7)14)11(15)16-3/h7-9H,4-6H2,1-3H3
InChIKeyZNSKOYOTIIPFED-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.80
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 methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate (CID 102508654) is methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate is COC(=O)C12C(=O)C3CCC1C2C(C)(C)C3.
What is the InChIKey of methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate?
The InChIKey is ZNSKOYOTIIPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)6-7-4-5-8-9(12)13(8,10(7)14)11(15)16-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate?
methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate is sourced from PubChem (CID 102508654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).