ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

C17H28O4 — CID 18673267

IUPACditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-16(2,3)20-14(18)12-10-7-8-11(9-10)13(12)15(19)21-17(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyWFCGLHPOGTYTEC-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.33
Rot. Bonds2

About ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18673267) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18673267
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-16(2,3)20-14(18)12-10-7-8-11(9-10)13(12)15(19)21-17(4,5)6/h10-13H,7-9H2,1-6H3
InChIKeyWFCGLHPOGTYTEC-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18673267) is ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is WFCGLHPOGTYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-16(2,3)20-14(18)12-10-7-8-11(9-10)13(12)15(19)21-17(4,5)6/h10-13H,7-9H2,1-6H3.
What are the key properties of ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).