methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate

C17H20O5 — CID 156689858

IUPACmethyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(OC)=C(c2c(C)cc(C)cc2OC)C1=O
InChIInChI=1S/C17H20O5/c1-9-6-10(2)14(12(7-9)20-3)15-13(21-4)8-11(16(15)18)17(19)22-5/h6-7,11H,8H2,1-5H3
InChIKeyXKTDOJFKAJXXSF-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate

methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 156689858) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID156689858
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(OC)=C(c2c(C)cc(C)cc2OC)C1=O
InChIInChI=1S/C17H20O5/c1-9-6-10(2)14(12(7-9)20-3)15-13(21-4)8-11(16(15)18)17(19)22-5/h6-7,11H,8H2,1-5H3
InChIKeyXKTDOJFKAJXXSF-UHFFFAOYSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate (CID 156689858) is methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate is COC(=O)C1CC(OC)=C(c2c(C)cc(C)cc2OC)C1=O.
What is the InChIKey of methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is XKTDOJFKAJXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-9-6-10(2)14(12(7-9)20-3)15-13(21-4)8-11(16(15)18)17(19)22-5/h6-7,11H,8H2,1-5H3.
What are the key properties of methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate?
methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(2-methoxy-4,6-dimethylphenyl)-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 156689858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).