methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate

C12H16O4 — CID 5372424

IUPACmethyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)/C=C1\CC2CC1CC2C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)6-8-4-9-3-7(8)5-10(9)12(14)16-2/h6-7,9-10H,3-5H2,1-2H3/b8-6+
InChIKeyMKNAXCDAKQZIKO-SOFGYWHQSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds2

About methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate

methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 5372424) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID5372424
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)/C=C1\CC2CC1CC2C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)6-8-4-9-3-7(8)5-10(9)12(14)16-2/h6-7,9-10H,3-5H2,1-2H3/b8-6+
InChIKeyMKNAXCDAKQZIKO-SOFGYWHQSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate (CID 5372424) is methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)/C=C1\CC2CC1CC2C(=O)OC.
What is the InChIKey of methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MKNAXCDAKQZIKO-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)6-8-4-9-3-7(8)5-10(9)12(14)16-2/h6-7,9-10H,3-5H2,1-2H3/b8-6+.
What are the key properties of methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate?
methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(2-methoxy-2-oxoethylidene)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 5372424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).