2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid

C13H16O3 — CID 141152132

IUPAC2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
SMILESCCc1cc(C=O)cc(C)c1C(C)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-11-6-10(7-14)5-8(2)12(11)9(3)13(15)16/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyURBQSEPFZYRIBA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid

2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid (PubChem CID 141152132) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
PubChem CID141152132
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
SMILESCCc1cc(C=O)cc(C)c1C(C)C(=O)O
InChIInChI=1S/C13H16O3/c1-4-11-6-10(7-14)5-8(2)12(11)9(3)13(15)16/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyURBQSEPFZYRIBA-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The IUPAC name of 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid (CID 141152132) is 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The canonical SMILES for 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid is CCc1cc(C=O)cc(C)c1C(C)C(=O)O.
What is the InChIKey of 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
The InChIKey is URBQSEPFZYRIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11-6-10(7-14)5-8(2)12(11)9(3)13(15)16/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid?
2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid is sourced from PubChem (CID 141152132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).