tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

C28H44O8 — CID 58676571

IUPACtetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCCCCOC(=O)C1C2C=CC(C1C(=O)OCCCC)C(C(=O)OCCCC)C2C(=O)OCCCC
InChIInChI=1S/C28H44O8/c1-5-9-15-33-25(29)21-19-13-14-20(22(21)26(30)34-16-10-6-2)24(28(32)36-18-12-8-4)23(19)27(31)35-17-11-7-3/h13-14,19-24H,5-12,15-18H2,1-4H3
InChIKeyUAMNIOLQDVDAKV-UHFFFAOYSA-N
MW508.65 g/mol
LogP4.64
Rot. Bonds16

About tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (PubChem CID 58676571) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
PubChem CID58676571
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Nametetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCCCCOC(=O)C1C2C=CC(C1C(=O)OCCCC)C(C(=O)OCCCC)C2C(=O)OCCCC
InChIInChI=1S/C28H44O8/c1-5-9-15-33-25(29)21-19-13-14-20(22(21)26(30)34-16-10-6-2)24(28(32)36-18-12-8-4)23(19)27(31)35-17-11-7-3/h13-14,19-24H,5-12,15-18H2,1-4H3
InChIKeyUAMNIOLQDVDAKV-UHFFFAOYSA-N
XLogP4.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The IUPAC name of tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (CID 58676571) is tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is CCCCOC(=O)C1C2C=CC(C1C(=O)OCCCC)C(C(=O)OCCCC)C2C(=O)OCCCC.
What is the InChIKey of tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The InChIKey is UAMNIOLQDVDAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8/c1-5-9-15-33-25(29)21-19-13-14-20(22(21)26(30)34-16-10-6-2)24(28(32)36-18-12-8-4)23(19)27(31)35-17-11-7-3/h13-14,19-24H,5-12,15-18H2,1-4H3.
What are the key properties of tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate has a molecular weight of 508.65 g/mol, XLogP of 4.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 58676571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).