ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate

C13H10O5 — CID 10729074

IUPACethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc(=O)c2o1
InChIInChI=1S/C13H10O5/c1-2-17-13(16)11-7-10(15)8-5-3-4-6-9(14)12(8)18-11/h3-7H,2H2,1H3
InChIKeyFGTYGRKFSARJKJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.33
Rot. Bonds2

About ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate

ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate (PubChem CID 10729074) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate
PubChem CID10729074
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Nameethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccccc(=O)c2o1
InChIInChI=1S/C13H10O5/c1-2-17-13(16)11-7-10(15)8-5-3-4-6-9(14)12(8)18-11/h3-7H,2H2,1H3
InChIKeyFGTYGRKFSARJKJ-UHFFFAOYSA-N
XLogP1.33
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate?
The IUPAC name of ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate (CID 10729074) is ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate.
What is the SMILES notation for ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate?
The canonical SMILES for ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate is CCOC(=O)c1cc(=O)c2ccccc(=O)c2o1.
What is the InChIKey of ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate?
The InChIKey is FGTYGRKFSARJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-2-17-13(16)11-7-10(15)8-5-3-4-6-9(14)12(8)18-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate?
ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9-dioxocyclohepta[b]pyran-2-carboxylate is sourced from PubChem (CID 10729074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).