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

C10H10O5 — CID 11095874

IUPACethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C10H10O5/c1-2-15-10(14)6-3-4-7(11)9(13)8(12)5-6/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyXUWRSLWUNOYEPP-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.63
Rot. Bonds2

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

ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 11095874) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID11095874
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Nameethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C10H10O5/c1-2-15-10(14)6-3-4-7(11)9(13)8(12)5-6/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyXUWRSLWUNOYEPP-UHFFFAOYSA-N
XLogP0.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate (CID 11095874) is ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate is CCOC(=O)c1ccc(O)c(O)c(=O)c1.
What is the InChIKey of ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is XUWRSLWUNOYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-2-15-10(14)6-3-4-7(11)9(13)8(12)5-6/h3-5H,2H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate?
ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 210.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 11095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).