3-(3-formyl-2,4,6-trimethylphenyl)propanoate

C13H15O3- — CID 132775163

IUPAC3-(3-formyl-2,4,6-trimethylphenyl)propanoate
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)/p-1
InChIKeyOVPHILBOFKEFHA-UHFFFAOYSA-M
MW219.26 g/mol
LogP1.11
Rot. Bonds4

About 3-(3-formyl-2,4,6-trimethylphenyl)propanoate

3-(3-formyl-2,4,6-trimethylphenyl)propanoate (PubChem CID 132775163) has the molecular formula C13H15O3- and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(3-formyl-2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Name3-(3-formyl-2,4,6-trimethylphenyl)propanoate
PubChem CID132775163
Molecular FormulaC13H15O3-
Molecular Weight219.26 g/mol
Exact Mass219.10
IUPAC Name3-(3-formyl-2,4,6-trimethylphenyl)propanoate
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)/p-1
InChIKeyOVPHILBOFKEFHA-UHFFFAOYSA-M
XLogP1.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-2,4,6-trimethylphenyl)propanoate?
The IUPAC name of 3-(3-formyl-2,4,6-trimethylphenyl)propanoate (CID 132775163) is 3-(3-formyl-2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for 3-(3-formyl-2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for 3-(3-formyl-2,4,6-trimethylphenyl)propanoate is Cc1cc(C)c(CCC(=O)[O-])c(C)c1C=O.
What is the InChIKey of 3-(3-formyl-2,4,6-trimethylphenyl)propanoate?
The InChIKey is OVPHILBOFKEFHA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(3-formyl-2,4,6-trimethylphenyl)propanoate?
3-(3-formyl-2,4,6-trimethylphenyl)propanoate has a molecular weight of 219.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 132775163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).