(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate

C15H14O6 — CID 139638217

IUPAC(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
SMILESCC(=O)Oc1cccc2c1C(=O)C(OC(=O)C(C)C)C2=O
InChIInChI=1S/C15H14O6/c1-7(2)15(19)21-14-12(17)9-5-4-6-10(20-8(3)16)11(9)13(14)18/h4-7,14H,1-3H3
InChIKeyPBBRWDDRBYXZOF-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.56
Rot. Bonds3

About (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate

(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate (PubChem CID 139638217) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
PubChem CID139638217
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
SMILESCC(=O)Oc1cccc2c1C(=O)C(OC(=O)C(C)C)C2=O
InChIInChI=1S/C15H14O6/c1-7(2)15(19)21-14-12(17)9-5-4-6-10(20-8(3)16)11(9)13(14)18/h4-7,14H,1-3H3
InChIKeyPBBRWDDRBYXZOF-UHFFFAOYSA-N
XLogP1.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The IUPAC name of (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate (CID 139638217) is (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate.
What is the SMILES notation for (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The canonical SMILES for (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate is CC(=O)Oc1cccc2c1C(=O)C(OC(=O)C(C)C)C2=O.
What is the InChIKey of (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
The InChIKey is PBBRWDDRBYXZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-7(2)15(19)21-14-12(17)9-5-4-6-10(20-8(3)16)11(9)13(14)18/h4-7,14H,1-3H3.
What are the key properties of (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate?
(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate has a molecular weight of 290.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate is sourced from PubChem (CID 139638217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).