(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate

C14H16O6 — CID 166890344

IUPAC(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(C)c(OC(C)=O)c1C(C)=O
InChIInChI=1S/C14H16O6/c1-7-11(19-9(3)16)6-12(18-5)13(8(2)15)14(7)20-10(4)17/h6H,1-5H3
InChIKeyFZPGWRKFLPXKQR-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.06
Rot. Bonds4

About (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate

(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate (PubChem CID 166890344) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate.

Molecular Properties

Compound Name(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
PubChem CID166890344
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
SMILESCOc1cc(OC(C)=O)c(C)c(OC(C)=O)c1C(C)=O
InChIInChI=1S/C14H16O6/c1-7-11(19-9(3)16)6-12(18-5)13(8(2)15)14(7)20-10(4)17/h6H,1-5H3
InChIKeyFZPGWRKFLPXKQR-UHFFFAOYSA-N
XLogP2.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetyloxy-4,6-dimethoxy-3-methylphenyl)-2-oxoethyl] acetate
CID 10662709
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate
CID 11759186
(7-acetyl-8-acetyloxy-3-methoxy-6-methylnaphthalen-1-yl) acetate
CID 162940775
(6-acetyl-5-acetyloxy-4-methoxy-7-methylnaphthalen-2-yl) acetate
CID 10520436

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate?
The IUPAC name of (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate (CID 166890344) is (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate.
What is the SMILES notation for (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate?
The canonical SMILES for (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate is COc1cc(OC(C)=O)c(C)c(OC(C)=O)c1C(C)=O.
What is the InChIKey of (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate?
The InChIKey is FZPGWRKFLPXKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-11(19-9(3)16)6-12(18-5)13(8(2)15)14(7)20-10(4)17/h6H,1-5H3.
What are the key properties of (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate?
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate has a molecular weight of 280.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate is sourced from PubChem (CID 166890344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).