dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate

C11H12O4 — CID 11424315

IUPACdimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C=CCC=C1
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9(8)11(13)15-2/h4-7H,3H2,1-2H3
InChIKeySVVIMFPIGHMVQZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.15
Rot. Bonds2

About dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate

dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate (PubChem CID 11424315) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
PubChem CID11424315
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namedimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C=CCC=C1
InChIInChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9(8)11(13)15-2/h4-7H,3H2,1-2H3
InChIKeySVVIMFPIGHMVQZ-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The IUPAC name of dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate (CID 11424315) is dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The canonical SMILES for dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C=CCC=C1.
What is the InChIKey of dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
The InChIKey is SVVIMFPIGHMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10(12)8-6-4-3-5-7-9(8)11(13)15-2/h4-7H,3H2,1-2H3.
What are the key properties of dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate?
dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclohepta-1,3,6-triene-1,2-dicarboxylate is sourced from PubChem (CID 11424315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).