2-[(1E)-buta-1,3-dienyl]benzoic acid

C11H10O2 — CID 20520746

IUPAC2-[(1E)-buta-1,3-dienyl]benzoic acid
SMILESC=C/C=C/c1ccccc1C(=O)O
InChIInChI=1S/C11H10O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-8H,1H2,(H,12,13)/b6-3+
InChIKeyBWBHSPBUFMDJAH-ZZXKWVIFSA-N
MW174.20 g/mol
LogP2.58
Rot. Bonds3

About 2-[(1E)-buta-1,3-dienyl]benzoic acid

2-[(1E)-buta-1,3-dienyl]benzoic acid (PubChem CID 20520746) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]benzoic acid
PubChem CID20520746
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name2-[(1E)-buta-1,3-dienyl]benzoic acid
SMILESC=C/C=C/c1ccccc1C(=O)O
InChIInChI=1S/C11H10O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-8H,1H2,(H,12,13)/b6-3+
InChIKeyBWBHSPBUFMDJAH-ZZXKWVIFSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]benzoic acid?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]benzoic acid (CID 20520746) is 2-[(1E)-buta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]benzoic acid?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]benzoic acid is C=C/C=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]benzoic acid?
The InChIKey is BWBHSPBUFMDJAH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h2-8H,1H2,(H,12,13)/b6-3+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]benzoic acid?
2-[(1E)-buta-1,3-dienyl]benzoic acid has a molecular weight of 174.20 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 20520746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).