5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C12H18O2 — CID 22218989

IUPAC5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(C)(C)C1CC2(C(=O)O)C=CC1C2
InChIInChI=1S/C12H18O2/c1-11(2,3)9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)
InChIKeyKYGDFRDTSWGAMO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.70
Rot. Bonds1

About 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 22218989) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID22218989
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCC(C)(C)C1CC2(C(=O)O)C=CC1C2
InChIInChI=1S/C12H18O2/c1-11(2,3)9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)
InChIKeyKYGDFRDTSWGAMO-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.70
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 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 22218989) is 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CC(C)(C)C1CC2(C(=O)O)C=CC1C2.
What is the InChIKey of 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is KYGDFRDTSWGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2,3)9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 194.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 22218989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).