tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate

C19H26O8 — CID 15309121

IUPACtetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O8/c1-5-24-14(20)18(15(21)25-6-2)12-9-10-13(11-12)19(18,16(22)26-7-3)17(23)27-8-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyBMHJCTBMXDYWBL-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.42
Rot. Bonds8

About tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate

tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate (PubChem CID 15309121) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate
PubChem CID15309121
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Nametetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H26O8/c1-5-24-14(20)18(15(21)25-6-2)12-9-10-13(11-12)19(18,16(22)26-7-3)17(23)27-8-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyBMHJCTBMXDYWBL-UHFFFAOYSA-N
XLogP1.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate?
The IUPAC name of tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate (CID 15309121) is tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate.
What is the SMILES notation for tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate?
The canonical SMILES for tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)C2C=CC(C2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate?
The InChIKey is BMHJCTBMXDYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8/c1-5-24-14(20)18(15(21)25-6-2)12-9-10-13(11-12)19(18,16(22)26-7-3)17(23)27-8-4/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate?
tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate has a molecular weight of 382.41 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl bicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarboxylate is sourced from PubChem (CID 15309121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).