dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate

C11H16O4 — CID 581033

IUPACdimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate
SMILESCOC(=O)C1CC2CCC1(C(=O)OC)C2
InChIInChI=1S/C11H16O4/c1-14-9(12)8-5-7-3-4-11(8,6-7)10(13)15-2/h7-8H,3-6H2,1-2H3
InChIKeyHHQWUSYQGAHGKT-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.14
Rot. Bonds2

About dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate

dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate (PubChem CID 581033) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate
PubChem CID581033
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate
SMILESCOC(=O)C1CC2CCC1(C(=O)OC)C2
InChIInChI=1S/C11H16O4/c1-14-9(12)8-5-7-3-4-11(8,6-7)10(13)15-2/h7-8H,3-6H2,1-2H3
InChIKeyHHQWUSYQGAHGKT-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate?
The IUPAC name of dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate (CID 581033) is dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate?
The canonical SMILES for dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate is COC(=O)C1CC2CCC1(C(=O)OC)C2.
What is the InChIKey of dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate?
The InChIKey is HHQWUSYQGAHGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-9(12)8-5-7-3-4-11(8,6-7)10(13)15-2/h7-8H,3-6H2,1-2H3.
What are the key properties of dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate?
dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[2.2.1]heptane-1,2-dicarboxylate is sourced from PubChem (CID 581033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).