[acetyloxy-(4-methylphenyl)methyl] acetate

C12H14O4 — CID 577125

IUPAC[acetyloxy-(4-methylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7,12H,1-3H3
InChIKeyKWISHJOAZDGEFD-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.12
Rot. Bonds3

About [acetyloxy-(4-methylphenyl)methyl] acetate

[acetyloxy-(4-methylphenyl)methyl] acetate (PubChem CID 577125) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [acetyloxy-(4-methylphenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-methylphenyl)methyl] acetate
PubChem CID577125
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[acetyloxy-(4-methylphenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7,12H,1-3H3
InChIKeyKWISHJOAZDGEFD-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [acetyloxy-(4-methylphenyl)methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
CID 12982472
1-(4-methylphenyl)buta-2,3-dienyl acetate
CID 102219271
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
[(1-bromocyclobutyl)-(4-methylphenyl)methyl] acetate
CID 135040420
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
[1-(4-methylphenyl)-2-pyrazol-1-ylprop-2-enyl] acetate
CID 73057293
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-methylphenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(4-methylphenyl)methyl] acetate (CID 577125) is [acetyloxy-(4-methylphenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4-methylphenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4-methylphenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1ccc(C)cc1.
What is the InChIKey of [acetyloxy-(4-methylphenyl)methyl] acetate?
The InChIKey is KWISHJOAZDGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7,12H,1-3H3.
What are the key properties of [acetyloxy-(4-methylphenyl)methyl] acetate?
[acetyloxy-(4-methylphenyl)methyl] acetate has a molecular weight of 222.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-methylphenyl)methyl] acetate is sourced from PubChem (CID 577125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).