diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate

C14H16O6 — CID 15642657

IUPACdiethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c(C(=O)OCC)c1
InChIInChI=1S/C14H16O6/c1-4-19-13(16)9-6-7-11(18-3)12(15)10(8-9)14(17)20-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDPTHHMQWXGJPNY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.41
Rot. Bonds5

About diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate

diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate (PubChem CID 15642657) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate
PubChem CID15642657
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namediethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCCOC(=O)c1ccc(OC)c(=O)c(C(=O)OCC)c1
InChIInChI=1S/C14H16O6/c1-4-19-13(16)9-6-7-11(18-3)12(15)10(8-9)14(17)20-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDPTHHMQWXGJPNY-UHFFFAOYSA-N
XLogP1.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate (CID 15642657) is diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate is CCOC(=O)c1ccc(OC)c(=O)c(C(=O)OCC)c1.
What is the InChIKey of diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is DPTHHMQWXGJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-19-13(16)9-6-7-11(18-3)12(15)10(8-9)14(17)20-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate?
diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methoxy-7-oxocyclohepta-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 15642657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).