dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate

C11H10O5 — CID 13416679

IUPACdimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(=O)cc1C(=O)OC
InChIInChI=1S/C11H10O5/c1-15-10(13)8-5-3-4-7(12)6-9(8)11(14)16-2/h3-6H,1-2H3
InChIKeyJLIFQGWBMWXGFP-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.62
Rot. Bonds2

About dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate

dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate (PubChem CID 13416679) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
PubChem CID13416679
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Namedimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(=O)cc1C(=O)OC
InChIInChI=1S/C11H10O5/c1-15-10(13)8-5-3-4-7(12)6-9(8)11(14)16-2/h3-6H,1-2H3
InChIKeyJLIFQGWBMWXGFP-UHFFFAOYSA-N
XLogP0.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
methyl 3-methoxy-2-methylbenzoate
CID 12527049
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-chloro-3-methoxybenzoate
CID 10262208
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-(1-bromoethenyl)-3-methoxybenzoate
CID 101402168

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate?
The IUPAC name of dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate (CID 13416679) is dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate is COC(=O)c1cccc(=O)cc1C(=O)OC.
What is the InChIKey of dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate?
The InChIKey is JLIFQGWBMWXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-15-10(13)8-5-3-4-7(12)6-9(8)11(14)16-2/h3-6H,1-2H3.
What are the key properties of dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate?
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate has a molecular weight of 222.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate is sourced from PubChem (CID 13416679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).