2-(2-Butenyl)benzoic acid

C11H12O2 — CID 11217549

IUPAC2-[(E)-but-2-enyl]benzoic acid
SMILESC/C=C/CC1=CC=CC=C1C(=O)O
InChIInChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-5,7-8H,6H2,1H3,(H,12,13)/b3-2+
InChIKeyATHHTSBRUXTTGZ-NSCUHMNNSA-N
MW176.21 g/mol
LogP3.40
Rot. Bonds3

About 2-(2-Butenyl)benzoic acid

2-(2-Butenyl)benzoic acid (PubChem CID 11217549) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]benzoic acid.

Molecular Properties

Compound Name2-(2-Butenyl)benzoic acid
PubChem CID11217549
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-[(E)-but-2-enyl]benzoic acid
SMILESC/C=C/CC1=CC=CC=C1C(=O)O
InChIInChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-5,7-8H,6H2,1H3,(H,12,13)/b3-2+
InChIKeyATHHTSBRUXTTGZ-NSCUHMNNSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity196

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-Butenyl)benzoic acid?
The IUPAC name of 2-(2-Butenyl)benzoic acid (CID 11217549) is 2-[(E)-but-2-enyl]benzoic acid.
What is the SMILES notation for 2-(2-Butenyl)benzoic acid?
The canonical SMILES for 2-(2-Butenyl)benzoic acid is C/C=C/CC1=CC=CC=C1C(=O)O.
What is the InChIKey of 2-(2-Butenyl)benzoic acid?
The InChIKey is ATHHTSBRUXTTGZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-5,7-8H,6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of 2-(2-Butenyl)benzoic acid?
2-(2-Butenyl)benzoic acid has a molecular weight of 176.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Butenyl)benzoic acid is sourced from PubChem (CID 11217549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).