methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

C11H14O4 — CID 544169

IUPACmethyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H14O4/c1-10(2)6-4-5-11(10,9(14)15-3)8(13)7(6)12/h6H,4-5H2,1-3H3
InChIKeyMLJULZHISZTCCM-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.73
Rot. Bonds1

About methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate

methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 544169) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID544169
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C11H14O4/c1-10(2)6-4-5-11(10,9(14)15-3)8(13)7(6)12/h6H,4-5H2,1-3H3
InChIKeyMLJULZHISZTCCM-UHFFFAOYSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate (CID 544169) is methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MLJULZHISZTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-10(2)6-4-5-11(10,9(14)15-3)8(13)7(6)12/h6H,4-5H2,1-3H3.
What are the key properties of methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate?
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).