5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate

C14H22O4 — CID 14434481

IUPAC5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-14)10(15)17-4/h5-9H2,1-4H3
InChIKeyRWIREWZLWLQSKE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds2

About 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate

5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate (PubChem CID 14434481) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate
PubChem CID14434481
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate
SMILESCOC(=O)C12CCCC(C(=O)OC(C)(C)C)(C1)C2
InChIInChI=1S/C14H22O4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-14)10(15)17-4/h5-9H2,1-4H3
InChIKeyRWIREWZLWLQSKE-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate (CID 14434481) is 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate is COC(=O)C12CCCC(C(=O)OC(C)(C)C)(C1)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate?
The InChIKey is RWIREWZLWLQSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-14)10(15)17-4/h5-9H2,1-4H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate?
5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl bicyclo[3.1.1]heptane-1,5-dicarboxylate is sourced from PubChem (CID 14434481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).