3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid

C13H16O3 — CID 132775164

IUPAC3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CCC(=O)O)c(C)c1C=O
InChIInChI=1S/C13H16O3/c1-8-6-9(2)12(7-14)10(3)11(8)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyOVPHILBOFKEFHA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid

3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid (PubChem CID 132775164) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
PubChem CID132775164
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(CCC(=O)O)c(C)c1C=O
InChIInChI=1S/C13H16O3/c1-8-6-9(2)12(7-14)10(3)11(8)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyOVPHILBOFKEFHA-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-2,4,6-trimethylphenyl)propanoate
CID 132775163
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
CID 57437403
3-(2-ethyl-4-formyl-6-methylphenyl)propanoic acid
CID 57437406
3-(3-formyl-2,4,6-trimethylphenyl)-2,4,6-trimethylbenzaldehyde
CID 14915371
3-(1,7-dimethyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridin-8-yl)propanoic acid
CID 96594752
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
3-(1,4,6-trimethyl-2-oxo-3-pyridinyl)propanoic acid
CID 82526228
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
4-formyl-3,5-dimethylphthalic acid
CID 121217143
3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
4-hydroxy-2,3,6-trimethylbenzaldehyde
CID 11309702
3-(1,9-dimethyl-7-oxo-2,3,4,5-tetrahydropyrido[1,2-a][1,3]diazepin-10-yl)propanoic acid
CID 82624651

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid (CID 132775164) is 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(CCC(=O)O)c(C)c1C=O.
What is the InChIKey of 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is OVPHILBOFKEFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-6-9(2)12(7-14)10(3)11(8)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid?
3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 132775164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).