diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate

C17H16O6 — CID 502621

IUPACdiethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,14H,3-4H2,1-2H3
InChIKeyMHSHXKLBQAJAKU-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.58
Rot. Bonds5

About diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate

diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate (PubChem CID 502621) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate
PubChem CID502621
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namediethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,14H,3-4H2,1-2H3
InChIKeyMHSHXKLBQAJAKU-UHFFFAOYSA-N
XLogP1.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate?
The IUPAC name of diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate (CID 502621) is diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate?
The InChIKey is MHSHXKLBQAJAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate?
diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate has a molecular weight of 316.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate is sourced from PubChem (CID 502621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).