3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid

C10H16O2 — CID 10329712

IUPAC3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)(C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyUUWIRUOYXBPCQC-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds1

About 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid

3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 10329712) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID10329712
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)(C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyUUWIRUOYXBPCQC-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid (CID 10329712) is 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)(C)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is UUWIRUOYXBPCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2,3)10-4-9(5-10,6-10)7(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid?
3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 10329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).