2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate

C16H28O2 — CID 129085447

IUPAC2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CCC(CC1)C2
InChIInChI=1S/C16H28O2/c1-6-14(2,3)13(17)18-15(4,5)16-9-7-12(11-16)8-10-16/h12H,6-11H2,1-5H3
InChIKeyKREXWFHCOOOZMR-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.32
Rot. Bonds4

About 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate

2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 129085447) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID129085447
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CCC(CC1)C2
InChIInChI=1S/C16H28O2/c1-6-14(2,3)13(17)18-15(4,5)16-9-7-12(11-16)8-10-16/h12H,6-11H2,1-5H3
InChIKeyKREXWFHCOOOZMR-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
CID 71176516
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)propan-2-yl 2,2-dimethylbutanoate
CID 163601254
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
CID 59503074
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate (CID 129085447) is 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CCC(CC1)C2.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is KREXWFHCOOOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-14(2,3)13(17)18-15(4,5)16-9-7-12(11-16)8-10-16/h12H,6-11H2,1-5H3.
What are the key properties of 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate?
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 129085447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).