2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid

C13H16O2 — CID 19784782

IUPAC2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
SMILESC=C(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,10H,1,8H2,2-3H3,(H,14,15)
InChIKeyQXHUNSIVQWFRQU-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.99
Rot. Bonds4

About 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid

2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid (PubChem CID 19784782) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
PubChem CID19784782
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
SMILESC=C(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,10H,1,8H2,2-3H3,(H,14,15)
InChIKeyQXHUNSIVQWFRQU-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-(4-propylphenyl)propanoic acid
CID 14880971
calcium;hydride;2-[4-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 173436879
3-[4-(2-methylprop-2-enyl)phenyl]butanal
CID 121334170
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
CID 169425922
CID 169425922
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid (CID 19784782) is 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid is C=C(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid?
The InChIKey is QXHUNSIVQWFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,10H,1,8H2,2-3H3,(H,14,15).
What are the key properties of 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid?
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 19784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).