2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

C15H14O4 — CID 14415198

IUPAC2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
SMILESCCOC1=C(CC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O4/c1-3-19-15-12(8-9(2)16)13(17)10-6-4-5-7-11(10)14(15)18/h4-7H,3,8H2,1-2H3
InChIKeyXDTNQJWORVEFAS-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.34
Rot. Bonds4

About 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (PubChem CID 14415198) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
PubChem CID14415198
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
SMILESCCOC1=C(CC(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O4/c1-3-19-15-12(8-9(2)16)13(17)10-6-4-5-7-11(10)14(15)18/h4-7H,3,8H2,1-2H3
InChIKeyXDTNQJWORVEFAS-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
CID 899336
2-ethoxy-3-[2-(3-ethoxy-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785685
anthracene-9,10-dione;propane
CID 162068050
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
CID 14378524
ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
CID 91896884
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
CID 10198526
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
CID 102511281
2-[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxybutanoic acid
CID 57374859

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The IUPAC name of 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (CID 14415198) is 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The canonical SMILES for 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is CCOC1=C(CC(C)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The InChIKey is XDTNQJWORVEFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-19-15-12(8-9(2)16)13(17)10-6-4-5-7-11(10)14(15)18/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione has a molecular weight of 258.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is sourced from PubChem (CID 14415198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).