(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate

C20H16O5 — CID 10125866

IUPAC(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)c(C)cc2c1C(=O)c1ccc(C)cc1C2=O
InChIInChI=1S/C20H16O5/c1-9-5-6-13-14(7-9)18(23)15-8-10(2)16(11(3)21)20(25-12(4)22)17(15)19(13)24/h5-8H,1-4H3
InChIKeyKAFNVVGGOJUGIR-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.21
Rot. Bonds2

About (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate

(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate (PubChem CID 10125866) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate.

Molecular Properties

Compound Name(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate
PubChem CID10125866
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)c(C)cc2c1C(=O)c1ccc(C)cc1C2=O
InChIInChI=1S/C20H16O5/c1-9-5-6-13-14(7-9)18(23)15-8-10(2)16(11(3)21)20(25-12(4)22)17(15)19(13)24/h5-8H,1-4H3
InChIKeyKAFNVVGGOJUGIR-UHFFFAOYSA-N
XLogP3.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate?
The IUPAC name of (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate (CID 10125866) is (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate.
What is the SMILES notation for (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate?
The canonical SMILES for (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate is CC(=O)Oc1c(C(C)=O)c(C)cc2c1C(=O)c1ccc(C)cc1C2=O.
What is the InChIKey of (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate?
The InChIKey is KAFNVVGGOJUGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-9-5-6-13-14(7-9)18(23)15-8-10(2)16(11(3)21)20(25-12(4)22)17(15)19(13)24/h5-8H,1-4H3.
What are the key properties of (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate?
(2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate has a molecular weight of 336.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3,6-dimethyl-9,10-dioxoanthracen-1-yl) acetate is sourced from PubChem (CID 10125866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).