(2,3,6-trimethylphenyl) 3-acetamidopropanoate

C14H19NO3 — CID 2491960

IUPAC(2,3,6-trimethylphenyl) 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C
InChIInChI=1S/C14H19NO3/c1-9-5-6-10(2)14(11(9)3)18-13(17)7-8-15-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,16)
InChIKeyIATBXDUYFZTFSJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.04
Rot. Bonds4

About (2,3,6-trimethylphenyl) 3-acetamidopropanoate

(2,3,6-trimethylphenyl) 3-acetamidopropanoate (PubChem CID 2491960) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 3-acetamidopropanoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 3-acetamidopropanoate
PubChem CID2491960
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2,3,6-trimethylphenyl) 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C
InChIInChI=1S/C14H19NO3/c1-9-5-6-10(2)14(11(9)3)18-13(17)7-8-15-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,16)
InChIKeyIATBXDUYFZTFSJ-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 3-acetamidopropanoate?
The IUPAC name of (2,3,6-trimethylphenyl) 3-acetamidopropanoate (CID 2491960) is (2,3,6-trimethylphenyl) 3-acetamidopropanoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 3-acetamidopropanoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 3-acetamidopropanoate is CC(=O)NCCC(=O)Oc1c(C)ccc(C)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 3-acetamidopropanoate?
The InChIKey is IATBXDUYFZTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-5-6-10(2)14(11(9)3)18-13(17)7-8-15-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,16).
What are the key properties of (2,3,6-trimethylphenyl) 3-acetamidopropanoate?
(2,3,6-trimethylphenyl) 3-acetamidopropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 3-acetamidopropanoate is sourced from PubChem (CID 2491960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).