bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate

C25H40O4 — CID 22665372

IUPACbis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate
SMILESCC(OC(=O)C(C)(C)C(=O)OC(C)C1CC2CCC1CC2)C1CC2CCC1CC2
InChIInChI=1S/C25H40O4/c1-15(21-13-17-5-9-19(21)10-6-17)28-23(26)25(3,4)24(27)29-16(2)22-14-18-7-11-20(22)12-8-18/h15-22H,5-14H2,1-4H3
InChIKeyNVABUWRBBXMRIJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.53
Rot. Bonds6

About bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate

bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate (PubChem CID 22665372) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate
PubChem CID22665372
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namebis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate
SMILESCC(OC(=O)C(C)(C)C(=O)OC(C)C1CC2CCC1CC2)C1CC2CCC1CC2
InChIInChI=1S/C25H40O4/c1-15(21-13-17-5-9-19(21)10-6-17)28-23(26)25(3,4)24(27)29-16(2)22-14-18-7-11-20(22)12-8-18/h15-22H,5-14H2,1-4H3
InChIKeyNVABUWRBBXMRIJ-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate?
The IUPAC name of bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate (CID 22665372) is bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate?
The canonical SMILES for bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate is CC(OC(=O)C(C)(C)C(=O)OC(C)C1CC2CCC1CC2)C1CC2CCC1CC2.
What is the InChIKey of bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate?
The InChIKey is NVABUWRBBXMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-15(21-13-17-5-9-19(21)10-6-17)28-23(26)25(3,4)24(27)29-16(2)22-14-18-7-11-20(22)12-8-18/h15-22H,5-14H2,1-4H3.
What are the key properties of bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate?
bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate has a molecular weight of 404.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-bicyclo[2.2.2]octanyl)ethyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 22665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).