(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate

C14H18O3 — CID 45033002

IUPAC(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)c(C)c(C=O)c(C)c1C
InChIInChI=1S/C14H18O3/c1-8-10(3)14(7-17-12(5)16)11(4)9(2)13(8)6-15/h6H,7H2,1-5H3
InChIKeyJJBGQNLMONPING-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.80
Rot. Bonds3

About (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate

(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate (PubChem CID 45033002) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate.

Molecular Properties

Compound Name(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
PubChem CID45033002
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate
SMILESCC(=O)OCc1c(C)c(C)c(C=O)c(C)c1C
InChIInChI=1S/C14H18O3/c1-8-10(3)14(7-17-12(5)16)11(4)9(2)13(8)6-15/h6H,7H2,1-5H3
InChIKeyJJBGQNLMONPING-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.80
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 (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate?
The IUPAC name of (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate (CID 45033002) is (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate.
What is the SMILES notation for (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate?
The canonical SMILES for (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate is CC(=O)OCc1c(C)c(C)c(C=O)c(C)c1C.
What is the InChIKey of (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate?
The InChIKey is JJBGQNLMONPING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-10(3)14(7-17-12(5)16)11(4)9(2)13(8)6-15/h6H,7H2,1-5H3.
What are the key properties of (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate?
(4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate has a molecular weight of 234.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,3,5,6-tetramethylphenyl)methyl acetate is sourced from PubChem (CID 45033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).