4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid

C13H22O2 — CID 71444884

IUPAC4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H22O2/c1-11(2,3)13-7-4-12(5-8-13,6-9-13)10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeySOJYAMYEQKRPAZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds1

About 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid

4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 71444884) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID71444884
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H22O2/c1-11(2,3)13-7-4-12(5-8-13,6-9-13)10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeySOJYAMYEQKRPAZ-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid (CID 71444884) is 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is SOJYAMYEQKRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2,3)13-7-4-12(5-8-13,6-9-13)10(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid?
4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 71444884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).