[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate

C21H38O3 — CID 138601287

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate
SMILESCCCC(C)(C)OC(COC(=O)C(C)(C)CC)C1CC2CCC1C2
InChIInChI=1S/C21H38O3/c1-7-11-21(5,6)24-18(14-23-19(22)20(3,4)8-2)17-13-15-9-10-16(17)12-15/h15-18H,7-14H2,1-6H3
InChIKeyPQHWTFMDLXTOIJ-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.37
Rot. Bonds9

About [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate

[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate (PubChem CID 138601287) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate
PubChem CID138601287
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate
SMILESCCCC(C)(C)OC(COC(=O)C(C)(C)CC)C1CC2CCC1C2
InChIInChI=1S/C21H38O3/c1-7-11-21(5,6)24-18(14-23-19(22)20(3,4)8-2)17-13-15-9-10-16(17)12-15/h15-18H,7-14H2,1-6H3
InChIKeyPQHWTFMDLXTOIJ-UHFFFAOYSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate (CID 138601287) is [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate is CCCC(C)(C)OC(COC(=O)C(C)(C)CC)C1CC2CCC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate?
The InChIKey is PQHWTFMDLXTOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-7-11-21(5,6)24-18(14-23-19(22)20(3,4)8-2)17-13-15-9-10-16(17)12-15/h15-18H,7-14H2,1-6H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate?
[2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate has a molecular weight of 338.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylpentan-2-yloxy)ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 138601287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).