methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate

C9H12O3 — CID 13023914

IUPACmethyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1CC2=O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-6-2-5(7)4-8(6)10/h5-7H,2-4H2,1H3
InChIKeyFYGMBAGJDTTWSE-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds1

About methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 13023914) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID13023914
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1CC2=O
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-6-2-5(7)4-8(6)10/h5-7H,2-4H2,1H3
InChIKeyFYGMBAGJDTTWSE-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 13023914) is methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC1CC2=O.
What is the InChIKey of methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FYGMBAGJDTTWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-3-6-2-5(7)4-8(6)10/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 13023914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).