(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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Related Compounds

methyl formate;(4-methylphenyl)methyl acetate
CID 143607807
[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate
CID 11267463
[4-(acetyloxymethyl)-2,3,5,6-tetrafluorophenyl]methyl acetate;[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
CID 162135595
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
[5-hydroxy-2-(hydroxymethyl)-4,6-dimethyl-3-pyridinyl]methyl acetate
CID 155490226
(2-formyl-3,4,5-trimethylphenyl) acetate
CID 121009524
(3,4-dimethylthiophen-2-yl)methyl acetate
CID 101466791
2-amino-3-hydroxy-4,5,6-trimethylbenzaldehyde
CID 58512865
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate
CID 10969381
2,3,4,5,6,7,8-heptamethylnaphthalene-1-carbaldehyde;(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)methanol;bis((2,3,4,5,6-pentamethylphenyl)methanol)
CID 91486771
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308

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).