bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate

C21H36O4 — CID 18450385

IUPACbis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCC(C)(C)COC(=O)CC(C(=O)OCC(C)(C)C)C12CCC(CC1)C2
InChIInChI=1S/C21H36O4/c1-19(2,3)13-24-17(22)11-16(18(23)25-14-20(4,5)6)21-9-7-15(12-21)8-10-21/h15-16H,7-14H2,1-6H3
InChIKeyYUCDYIFKICVWCS-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.75
Rot. Bonds6

About bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate

bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate (PubChem CID 18450385) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
PubChem CID18450385
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namebis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCC(C)(C)COC(=O)CC(C(=O)OCC(C)(C)C)C12CCC(CC1)C2
InChIInChI=1S/C21H36O4/c1-19(2,3)13-24-17(22)11-16(18(23)25-14-20(4,5)6)21-9-7-15(12-21)8-10-21/h15-16H,7-14H2,1-6H3
InChIKeyYUCDYIFKICVWCS-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate (CID 18450385) is bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate is CC(C)(C)COC(=O)CC(C(=O)OCC(C)(C)C)C12CCC(CC1)C2.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The InChIKey is YUCDYIFKICVWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-19(2,3)13-24-17(22)11-16(18(23)25-14-20(4,5)6)21-9-7-15(12-21)8-10-21/h15-16H,7-14H2,1-6H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate has a molecular weight of 352.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate is sourced from PubChem (CID 18450385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).