(2-acetyloxy-5-formyl-3-methylphenyl) acetate

C12H12O5 — CID 57482558

IUPAC(2-acetyloxy-5-formyl-3-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C=O)cc(C)c1OC(C)=O
InChIInChI=1S/C12H12O5/c1-7-4-10(6-13)5-11(16-8(2)14)12(7)17-9(3)15/h4-6H,1-3H3
InChIKeyZTQVYXKVPJJLQH-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds3

About (2-acetyloxy-5-formyl-3-methylphenyl) acetate

(2-acetyloxy-5-formyl-3-methylphenyl) acetate (PubChem CID 57482558) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2-acetyloxy-5-formyl-3-methylphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-5-formyl-3-methylphenyl) acetate
PubChem CID57482558
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(2-acetyloxy-5-formyl-3-methylphenyl) acetate
SMILESCC(=O)Oc1cc(C=O)cc(C)c1OC(C)=O
InChIInChI=1S/C12H12O5/c1-7-4-10(6-13)5-11(16-8(2)14)12(7)17-9(3)15/h4-6H,1-3H3
InChIKeyZTQVYXKVPJJLQH-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5-formyl-3-methylphenyl) acetate?
The IUPAC name of (2-acetyloxy-5-formyl-3-methylphenyl) acetate (CID 57482558) is (2-acetyloxy-5-formyl-3-methylphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-5-formyl-3-methylphenyl) acetate?
The canonical SMILES for (2-acetyloxy-5-formyl-3-methylphenyl) acetate is CC(=O)Oc1cc(C=O)cc(C)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-5-formyl-3-methylphenyl) acetate?
The InChIKey is ZTQVYXKVPJJLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7-4-10(6-13)5-11(16-8(2)14)12(7)17-9(3)15/h4-6H,1-3H3.
What are the key properties of (2-acetyloxy-5-formyl-3-methylphenyl) acetate?
(2-acetyloxy-5-formyl-3-methylphenyl) acetate has a molecular weight of 236.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5-formyl-3-methylphenyl) acetate is sourced from PubChem (CID 57482558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).