methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C11H12O4 — CID 15642662

IUPACmethyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)c1ccc(OC)c(=O)c(C)c1
InChIInChI=1S/C11H12O4/c1-7-6-8(11(13)15-3)4-5-9(14-2)10(7)12/h4-6H,1-3H3
InChIKeyQNDGZJUXJHNTEZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.15
Rot. Bonds2

About methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15642662) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15642662
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)c1ccc(OC)c(=O)c(C)c1
InChIInChI=1S/C11H12O4/c1-7-6-8(11(13)15-3)4-5-9(14-2)10(7)12/h4-6H,1-3H3
InChIKeyQNDGZJUXJHNTEZ-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 15642662) is methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is COC(=O)c1ccc(OC)c(=O)c(C)c1.
What is the InChIKey of methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is QNDGZJUXJHNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-6-8(11(13)15-3)4-5-9(14-2)10(7)12/h4-6H,1-3H3.
What are the key properties of methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-6-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15642662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).