3-(2-methylprop-1-enyl)benzoic acid

C11H12O2 — CID 144799452

IUPAC3-(2-methylprop-1-enyl)benzoic acid
SMILESCC(C)=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(7-9)11(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyXZYNASQRNFRNHW-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.81
Rot. Bonds2

About 3-(2-methylprop-1-enyl)benzoic acid

3-(2-methylprop-1-enyl)benzoic acid (PubChem CID 144799452) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-(2-methylprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylprop-1-enyl)benzoic acid
PubChem CID144799452
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name3-(2-methylprop-1-enyl)benzoic acid
SMILESCC(C)=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(7-9)11(12)13/h3-7H,1-2H3,(H,12,13)
InChIKeyXZYNASQRNFRNHW-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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

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CID 175726263
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CID 87166459
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3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-1-enyl)benzoic acid?
The IUPAC name of 3-(2-methylprop-1-enyl)benzoic acid (CID 144799452) is 3-(2-methylprop-1-enyl)benzoic acid.
What is the SMILES notation for 3-(2-methylprop-1-enyl)benzoic acid?
The canonical SMILES for 3-(2-methylprop-1-enyl)benzoic acid is CC(C)=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylprop-1-enyl)benzoic acid?
The InChIKey is XZYNASQRNFRNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(7-9)11(12)13/h3-7H,1-2H3,(H,12,13).
What are the key properties of 3-(2-methylprop-1-enyl)benzoic acid?
3-(2-methylprop-1-enyl)benzoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-1-enyl)benzoic acid is sourced from PubChem (CID 144799452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).