[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate

C14H16O6 — CID 12982472

IUPAC[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
SMILESCOc1cc(C(OC(C)=O)OC(C)=O)ccc1C(C)=O
InChIInChI=1S/C14H16O6/c1-8(15)12-6-5-11(7-13(12)18-4)14(19-9(2)16)20-10(3)17/h5-7,14H,1-4H3
InChIKeyDAGGPOQASYPDGC-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.02
Rot. Bonds5

About [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate

[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate (PubChem CID 12982472) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
PubChem CID12982472
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate
SMILESCOc1cc(C(OC(C)=O)OC(C)=O)ccc1C(C)=O
InChIInChI=1S/C14H16O6/c1-8(15)12-6-5-11(7-13(12)18-4)14(19-9(2)16)20-10(3)17/h5-7,14H,1-4H3
InChIKeyDAGGPOQASYPDGC-UHFFFAOYSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] 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

[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-acetyl-3-methoxybenzaldehyde
CID 14123550
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
methyl 2-[acetyloxy-(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 102337545
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
CID 159226869
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
1-(4-ethanimidoyl-2-methoxyphenyl)ethanone
CID 142132476

Frequently Asked Questions

What is the IUPAC name of [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate?
The IUPAC name of [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate (CID 12982472) is [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate.
What is the SMILES notation for [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate?
The canonical SMILES for [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate is COc1cc(C(OC(C)=O)OC(C)=O)ccc1C(C)=O.
What is the InChIKey of [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate?
The InChIKey is DAGGPOQASYPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(15)12-6-5-11(7-13(12)18-4)14(19-9(2)16)20-10(3)17/h5-7,14H,1-4H3.
What are the key properties of [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate?
[(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate has a molecular weight of 280.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetyl-3-methoxyphenyl)-acetyloxymethyl] acetate is sourced from PubChem (CID 12982472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).