4-ethenylbenzoic acid

C9H8O2 — CID 14098

IUPAC4-ethenylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKeyIRQWEODKXLDORP-UHFFFAOYSA-N
MW148.16 g/mol
LogP2.03
Rot. Bonds2

About 4-ethenylbenzoic acid

4-ethenylbenzoic acid (PubChem CID 14098) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-ethenylbenzoic acid.

Molecular Properties

Compound Name4-ethenylbenzoic acid
PubChem CID14098
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name4-ethenylbenzoic acid
SMILESC=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKeyIRQWEODKXLDORP-UHFFFAOYSA-N
XLogP2.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzoic Acid
CID 243
Benzoyl Peroxide
CID 7187
Sodium Benzoate
CID 517055
Phthalic Acid
CID 1017
Methyl Benzoate
CID 7150
Terephthalic Acid
CID 7489
Dimethyl terephthalate
CID 8441
Isophthalic Acid
CID 8496
P-Toluic Acid
CID 7470
Potassium Benzoate
CID 23661960
2-Mercaptobenzoic Acid
CID 5443
4-tert-Butylbenzoic acid
CID 7403

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzoic acid?
The IUPAC name of 4-ethenylbenzoic acid (CID 14098) is 4-ethenylbenzoic acid.
What is the SMILES notation for 4-ethenylbenzoic acid?
The canonical SMILES for 4-ethenylbenzoic acid is C=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-ethenylbenzoic acid?
The InChIKey is IRQWEODKXLDORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11).
What are the key properties of 4-ethenylbenzoic acid?
4-ethenylbenzoic acid has a molecular weight of 148.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzoic acid is sourced from PubChem (CID 14098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).