bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C36H41F3O10 — CID 161052584

About bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 161052584) has the molecular formula C36H41F3O10 and a molecular weight of 690.71 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 161052584
• Molecular Formula: C36H41F3O10
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.27
• IUPAC Name: bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(O)C1(C(F)(F)F)CC2C=CC1C2.O=C(O)C1=CC2C=CC1C2.O=C(O)CC1(C(=O)O)CC2C=CC1C2.O=C(O)CC1CC2C=CC1C2
• InChI: InChI=1S/C10H12O4.C9H9F3O2.C9H12O2.C8H8O2/c11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5;10-9(11)5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14);1-2,5-6H,3-4H2,(H,13,14);1-2,6-8H,3-5H2,(H,10,11);1-2,4-6H,3H2,(H,9,10)
• InChIKey: UCIHNSBEWOYSEB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 186.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 161052584) is bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1(C(F)(F)F)CC2C=CC1C2.O=C(O)C1=CC2C=CC1C2.O=C(O)CC1(C(=O)O)CC2C=CC1C2.O=C(O)CC1CC2C=CC1C2.

What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is UCIHNSBEWOYSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4.C9H9F3O2.C9H12O2.C8H8O2/c11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5;10-9(11)5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14);1-2,5-6H,3-4H2,(H,13,14);1-2,6-8H,3-5H2,(H,10,11);1-2,4-6H,3H2,(H,9,10).

What are the key properties of bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 690.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid;2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid;2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 161052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).