dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate

C10H14O4 — CID 170031448

IUPACdimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC2(C(=O)OC)CC1C2
InChIInChI=1S/C10H14O4/c1-13-8(11)7-5-10(9(12)14-2)3-6(7)4-10/h6-7H,3-5H2,1-2H3
InChIKeySGEJRSKSPIZVPZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds2

About dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate

dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate (PubChem CID 170031448) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
PubChem CID170031448
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC2(C(=O)OC)CC1C2
InChIInChI=1S/C10H14O4/c1-13-8(11)7-5-10(9(12)14-2)3-6(7)4-10/h6-7H,3-5H2,1-2H3
InChIKeySGEJRSKSPIZVPZ-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate?
The IUPAC name of dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate (CID 170031448) is dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate is COC(=O)C1CC2(C(=O)OC)CC1C2.
What is the InChIKey of dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate?
The InChIKey is SGEJRSKSPIZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-8(11)7-5-10(9(12)14-2)3-6(7)4-10/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate?
dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate is sourced from PubChem (CID 170031448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).