4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate

C13H20O4 — CID 53488450

IUPAC4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)C2CC12
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-6-9(11(14)16-4)7-5-8(7)10/h7-10H,5-6H2,1-4H3
InChIKeyKOLINKMENLIWIX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.77
Rot. Bonds2

About 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate (PubChem CID 53488450) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
PubChem CID53488450
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC(C)(C)C)C2CC12
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-6-9(11(14)16-4)7-5-8(7)10/h7-10H,5-6H2,1-4H3
InChIKeyKOLINKMENLIWIX-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate (CID 53488450) is 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate is COC(=O)C1CC(C(=O)OC(C)(C)C)C2CC12.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate?
The InChIKey is KOLINKMENLIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-12(15)10-6-9(11(14)16-4)7-5-8(7)10/h7-10H,5-6H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate is sourced from PubChem (CID 53488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).