3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid

C12H16O2 — CID 89281295

IUPAC3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid
SMILESCC(C)(C)C1=CC2CC(=C1)C2C(=O)O
InChIInChI=1S/C12H16O2/c1-12(2,3)9-5-7-4-8(6-9)10(7)11(13)14/h5-7,10H,4H2,1-3H3,(H,13,14)
InChIKeyUTXVVWMTUAHYLX-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.62
Rot. Bonds1

About 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid

3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid (PubChem CID 89281295) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid
PubChem CID89281295
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid
SMILESCC(C)(C)C1=CC2CC(=C1)C2C(=O)O
InChIInChI=1S/C12H16O2/c1-12(2,3)9-5-7-4-8(6-9)10(7)11(13)14/h5-7,10H,4H2,1-3H3,(H,13,14)
InChIKeyUTXVVWMTUAHYLX-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid?
The IUPAC name of 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid (CID 89281295) is 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid.
What is the SMILES notation for 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid?
The canonical SMILES for 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid is CC(C)(C)C1=CC2CC(=C1)C2C(=O)O.
What is the InChIKey of 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid?
The InChIKey is UTXVVWMTUAHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12(2,3)9-5-7-4-8(6-9)10(7)11(13)14/h5-7,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid?
3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid has a molecular weight of 192.26 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[3.1.1]hepta-1,3-diene-6-carboxylic acid is sourced from PubChem (CID 89281295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).