3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

C13H16O4 — CID 10444113

IUPAC3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDIVLBIVDYADZPL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds5

About 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid (PubChem CID 10444113) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
PubChem CID10444113
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDIVLBIVDYADZPL-UHFFFAOYSA-N
XLogP2.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid (CID 10444113) is 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is DIVLBIVDYADZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid?
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 10444113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).