2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid

C13H16O3 — CID 67540721

IUPAC2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESC=Cc1ccc(OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H16O3/c1-5-9-6-7-10(16-13(2,3)4)8-11(9)12(14)15/h5-8H,1H2,2-4H3,(H,14,15)
InChIKeyOAWLUDWZRFBWCO-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.21
Rot. Bonds3

About 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid

2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid (PubChem CID 67540721) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
PubChem CID67540721
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESC=Cc1ccc(OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H16O3/c1-5-9-6-7-10(16-13(2,3)4)8-11(9)12(14)15/h5-8H,1H2,2-4H3,(H,14,15)
InChIKeyOAWLUDWZRFBWCO-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The IUPAC name of 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid (CID 67540721) is 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid.
What is the SMILES notation for 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The canonical SMILES for 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid is C=Cc1ccc(OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
The InChIKey is OAWLUDWZRFBWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-9-6-7-10(16-13(2,3)4)8-11(9)12(14)15/h5-8H,1H2,2-4H3,(H,14,15).
What are the key properties of 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid?
2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid is sourced from PubChem (CID 67540721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).