4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid

C12H16O2 — CID 57122665

IUPAC4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid
SMILESC=C(CCC1=CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h6,9,11H,1-5,7H2,(H,13,14)
InChIKeySOVJIQPKGCOZEG-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.76
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid

4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid (PubChem CID 57122665) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid
PubChem CID57122665
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid
SMILESC=C(CCC1=CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h6,9,11H,1-5,7H2,(H,13,14)
InChIKeySOVJIQPKGCOZEG-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid (CID 57122665) is 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid is C=C(CCC1=CC2CCC1C2)C(=O)O.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid?
The InChIKey is SOVJIQPKGCOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(12(13)14)2-4-10-6-9-3-5-11(10)7-9/h6,9,11H,1-5,7H2,(H,13,14).
What are the key properties of 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid?
4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylidenebutanoic acid is sourced from PubChem (CID 57122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).