methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate

C12H14O4 — CID 134860155

IUPACmethyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1CC2CC1(C(=O)OC)C(=O)C=C2OC
InChIInChI=1S/C12H14O4/c1-7-4-8-6-12(7,11(14)16-3)10(13)5-9(8)15-2/h5,8H,1,4,6H2,2-3H3
InChIKeyDRQKCPJIHDUMFG-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.23
Rot. Bonds2

About methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate

methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate (PubChem CID 134860155) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
PubChem CID134860155
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1CC2CC1(C(=O)OC)C(=O)C=C2OC
InChIInChI=1S/C12H14O4/c1-7-4-8-6-12(7,11(14)16-3)10(13)5-9(8)15-2/h5,8H,1,4,6H2,2-3H3
InChIKeyDRQKCPJIHDUMFG-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293433
Methyl 6-cyclohexyl-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842188
Methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842189
Methyl 4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842240
methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 166445116
Methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536060
methyl (1R,5S)-6-cyclohexyl-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536062
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536063
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536064
methyl (1R,5S)-5-methyl-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101553125
methyl (1R,5R)-5-(methoxymethoxymethyl)-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101553126

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate (CID 134860155) is methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate is C=C1CC2CC1(C(=O)OC)C(=O)C=C2OC.
What is the InChIKey of methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate?
The InChIKey is DRQKCPJIHDUMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-8-6-12(7,11(14)16-3)10(13)5-9(8)15-2/h5,8H,1,4,6H2,2-3H3.
What are the key properties of methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate?
methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate is sourced from PubChem (CID 134860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).