4-but-1-en-2-ylbenzoic acid

C11H12O2 — CID 69283936

IUPAC4-but-1-en-2-ylbenzoic acid
SMILESC=C(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyGPUUOHBCGVLSHJ-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.81
Rot. Bonds3

About 4-but-1-en-2-ylbenzoic acid

4-but-1-en-2-ylbenzoic acid (PubChem CID 69283936) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-but-1-en-2-ylbenzoic acid.

Molecular Properties

Compound Name4-but-1-en-2-ylbenzoic acid
PubChem CID69283936
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name4-but-1-en-2-ylbenzoic acid
SMILESC=C(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-7H,2-3H2,1H3,(H,12,13)
InChIKeyGPUUOHBCGVLSHJ-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

propanoic acid;terephthalic acid
CID 158352815
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
4-ethylbenzoic acid;formaldehyde
CID 155718391
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
CID 145420366
bis(prop-1-ene);terephthalic acid
CID 159254525
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-ylbenzoic acid?
The IUPAC name of 4-but-1-en-2-ylbenzoic acid (CID 69283936) is 4-but-1-en-2-ylbenzoic acid.
What is the SMILES notation for 4-but-1-en-2-ylbenzoic acid?
The canonical SMILES for 4-but-1-en-2-ylbenzoic acid is C=C(CC)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-but-1-en-2-ylbenzoic acid?
The InChIKey is GPUUOHBCGVLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-7H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-but-1-en-2-ylbenzoic acid?
4-but-1-en-2-ylbenzoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-ylbenzoic acid is sourced from PubChem (CID 69283936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).