ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C11H12O5 — CID 118722285

IUPACethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C11H12O5/c1-3-16-11(15)7-5-9(13)10(14)8(12)4-6(7)2/h4-5H,3H2,1-2H3,(H2,12,13,14)
InChIKeyCFDCHDHATHSVRN-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.94
Rot. Bonds2

About ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 118722285) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID118722285
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C11H12O5/c1-3-16-11(15)7-5-9(13)10(14)8(12)4-6(7)2/h4-5H,3H2,1-2H3,(H2,12,13,14)
InChIKeyCFDCHDHATHSVRN-UHFFFAOYSA-N
XLogP0.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 118722285) is ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is CFDCHDHATHSVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-16-11(15)7-5-9(13)10(14)8(12)4-6(7)2/h4-5H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 118722285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).