5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione

C13H14O3 — CID 10822679

IUPAC5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione
SMILESCCC1C=CCC2=C1C(=O)C=C(OC)C2=O
InChIInChI=1S/C13H14O3/c1-3-8-5-4-6-9-12(8)10(14)7-11(16-2)13(9)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyUOZALKCPJXASSZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.95
Rot. Bonds2

About 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione

5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione (PubChem CID 10822679) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione
PubChem CID10822679
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione
SMILESCCC1C=CCC2=C1C(=O)C=C(OC)C2=O
InChIInChI=1S/C13H14O3/c1-3-8-5-4-6-9-12(8)10(14)7-11(16-2)13(9)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyUOZALKCPJXASSZ-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione (CID 10822679) is 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione is CCC1C=CCC2=C1C(=O)C=C(OC)C2=O.
What is the InChIKey of 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is UOZALKCPJXASSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-8-5-4-6-9-12(8)10(14)7-11(16-2)13(9)15/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione?
5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 218.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methoxy-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 10822679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).