tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

C28H43ClO8 — CID 141320189

IUPACtetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCC(C)COC(=O)C1C2C=C(Cl)C(C1C(=O)OCC(C)C)C(C(=O)OCC(C)C)C2C(=O)OCC(C)C
InChIInChI=1S/C28H43ClO8/c1-14(2)10-34-25(30)20-18-9-19(29)22(23(20)27(32)36-12-16(5)6)24(28(33)37-13-17(7)8)21(18)26(31)35-11-15(3)4/h9,14-18,20-24H,10-13H2,1-8H3
InChIKeyHMTHDHLXBVZXIW-UHFFFAOYSA-N
MW543.10 g/mol
LogP4.63
Rot. Bonds12

About tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate

tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (PubChem CID 141320189) has the molecular formula C28H43ClO8 and a molecular weight of 543.10 g/mol. Its IUPAC name is tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
PubChem CID141320189
Molecular FormulaC28H43ClO8
Molecular Weight543.10 g/mol
Exact Mass542.26
IUPAC Nametetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
SMILESCC(C)COC(=O)C1C2C=C(Cl)C(C1C(=O)OCC(C)C)C(C(=O)OCC(C)C)C2C(=O)OCC(C)C
InChIInChI=1S/C28H43ClO8/c1-14(2)10-34-25(30)20-18-9-19(29)22(23(20)27(32)36-12-16(5)6)24(28(33)37-13-17(7)8)21(18)26(31)35-11-15(3)4/h9,14-18,20-24H,10-13H2,1-8H3
InChIKeyHMTHDHLXBVZXIW-UHFFFAOYSA-N
XLogP4.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.10
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The IUPAC name of tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate (CID 141320189) is tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is CC(C)COC(=O)C1C2C=C(Cl)C(C1C(=O)OCC(C)C)C(C(=O)OCC(C)C)C2C(=O)OCC(C)C.
What is the InChIKey of tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
The InChIKey is HMTHDHLXBVZXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClO8/c1-14(2)10-34-25(30)20-18-9-19(29)22(23(20)27(32)36-12-16(5)6)24(28(33)37-13-17(7)8)21(18)26(31)35-11-15(3)4/h9,14-18,20-24H,10-13H2,1-8H3.
What are the key properties of tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate?
tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate has a molecular weight of 543.10 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropyl) 7-chlorobicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 141320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).