(3-acetyl-4-acetyloxyphenyl) acetate

C12H12O5 — CID 12746015

IUPAC(3-acetyl-4-acetyloxyphenyl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(C)=O)c1
InChIInChI=1S/C12H12O5/c1-7(13)11-6-10(16-8(2)14)4-5-12(11)17-9(3)15/h4-6H,1-3H3
InChIKeyWVFRSEBQKWXPNT-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.74
Rot. Bonds3

About (3-acetyl-4-acetyloxyphenyl) acetate

(3-acetyl-4-acetyloxyphenyl) acetate (PubChem CID 12746015) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (3-acetyl-4-acetyloxyphenyl) acetate.

Molecular Properties

Compound Name(3-acetyl-4-acetyloxyphenyl) acetate
PubChem CID12746015
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(3-acetyl-4-acetyloxyphenyl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(C)=O)c1
InChIInChI=1S/C12H12O5/c1-7(13)11-6-10(16-8(2)14)4-5-12(11)17-9(3)15/h4-6H,1-3H3
InChIKeyWVFRSEBQKWXPNT-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3,4-dimethoxyphenyl) acetate
CID 593001
6-fluorohexyl 2,5-diacetyloxybenzoate
CID 23455031
(3-carbonochloridoyl-4-ethoxyphenyl) acetate
CID 139652500

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-acetyloxyphenyl) acetate?
The IUPAC name of (3-acetyl-4-acetyloxyphenyl) acetate (CID 12746015) is (3-acetyl-4-acetyloxyphenyl) acetate.
What is the SMILES notation for (3-acetyl-4-acetyloxyphenyl) acetate?
The canonical SMILES for (3-acetyl-4-acetyloxyphenyl) acetate is CC(=O)Oc1ccc(OC(C)=O)c(C(C)=O)c1.
What is the InChIKey of (3-acetyl-4-acetyloxyphenyl) acetate?
The InChIKey is WVFRSEBQKWXPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(13)11-6-10(16-8(2)14)4-5-12(11)17-9(3)15/h4-6H,1-3H3.
What are the key properties of (3-acetyl-4-acetyloxyphenyl) acetate?
(3-acetyl-4-acetyloxyphenyl) acetate has a molecular weight of 236.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-acetyloxyphenyl) acetate is sourced from PubChem (CID 12746015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).