ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate

C15H14O4 — CID 611429

IUPACethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
SMILESCCOC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O4/c1-3-19-13(16)8-12-9(2)14(17)10-6-4-5-7-11(10)15(12)18/h4-7H,3,8H2,1-2H3
InChIKeyPDAMUPUDMSEHJB-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate

ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate (PubChem CID 611429) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
PubChem CID611429
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
SMILESCCOC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O4/c1-3-19-13(16)8-12-9(2)14(17)10-6-4-5-7-11(10)15(12)18/h4-7H,3,8H2,1-2H3
InChIKeyPDAMUPUDMSEHJB-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl Phthalate
CID 6781
Ethyl benzoylacetate
CID 7170
Acequinocyl
CID 93315
2,3-Dimethoxy-1,4-naphthoquinone
CID 3136
Methyl o-benzoylbenzoate
CID 11816
Ethyl benzoylformate
CID 15349
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
6-(3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
CID 10708341
4-(2,5-Dimethylphenyl)-4-oxobutanoic acid
CID 220095
2,4-Dioxo-4-phenyl-butyric acid ethyl ester
CID 226503
6-Benzoyl-cyclohex-3-enecarboxylic acid
CID 2756602
Ethyl 2-benzoylbenzoate
CID 221768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate (CID 611429) is ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate is CCOC(=O)CC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The InChIKey is PDAMUPUDMSEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-19-13(16)8-12-9(2)14(17)10-6-4-5-7-11(10)15(12)18/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate has a molecular weight of 258.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate is sourced from PubChem (CID 611429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).