3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C14H20O4 — CID 22172267

IUPAC3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20O4/c1-14(2,3)18-13(16)11-9-6-5-8(7-9)10(11)12(15)17-4/h5-6,8-11H,7H2,1-4H3
InChIKeyLREIHVWAQQGEAR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.94
Rot. Bonds2

About 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 22172267) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID22172267
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20O4/c1-14(2,3)18-13(16)11-9-6-5-8(7-9)10(11)12(15)17-4/h5-6,8-11H,7H2,1-4H3
InChIKeyLREIHVWAQQGEAR-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 22172267) is 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(C2)C1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is LREIHVWAQQGEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)18-13(16)11-9-6-5-8(7-9)10(11)12(15)17-4/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 22172267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).