2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid

C9H12O2 — CID 54246337

IUPAC2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid
SMILESO=C(O)CC1=CC2CCC1C2
InChIInChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyQTNLSYMRKYVTHJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid

2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid (PubChem CID 54246337) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid
PubChem CID54246337
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid
SMILESO=C(O)CC1=CC2CCC1C2
InChIInChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h4,6-7H,1-3,5H2,(H,10,11)
InChIKeyQTNLSYMRKYVTHJ-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
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 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid (CID 54246337) is 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid is O=C(O)CC1=CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid?
The InChIKey is QTNLSYMRKYVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h4,6-7H,1-3,5H2,(H,10,11).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid?
2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid has a molecular weight of 152.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-2-enyl)acetic acid is sourced from PubChem (CID 54246337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).