3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H14O2 — CID 19102309

IUPAC3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C10H14O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyQHSZLQWSPNQNKD-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.92
Rot. Bonds1

About 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 19102309) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID19102309
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C10H14O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12)
InChIKeyQHSZLQWSPNQNKD-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 19102309) is 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C)C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QHSZLQWSPNQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)7-4-3-6(5-7)8(10)9(11)12/h3-4,6-8H,5H2,1-2H3,(H,11,12).
What are the key properties of 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 19102309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).