3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione

C13H12O3 — CID 19938835

IUPAC3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione
SMILESCCC1=C(O)c2cc(C)ccc2C(=O)C1=O
InChIInChI=1S/C13H12O3/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,14H,3H2,1-2H3
InChIKeyTZYJKZMWTYFWKG-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.44
Rot. Bonds1

About 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione

3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione (PubChem CID 19938835) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione
PubChem CID19938835
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione
SMILESCCC1=C(O)c2cc(C)ccc2C(=O)C1=O
InChIInChI=1S/C13H12O3/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,14H,3H2,1-2H3
InChIKeyTZYJKZMWTYFWKG-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione?
The IUPAC name of 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione (CID 19938835) is 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione?
The canonical SMILES for 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione is CCC1=C(O)c2cc(C)ccc2C(=O)C1=O.
What is the InChIKey of 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione?
The InChIKey is TZYJKZMWTYFWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-8-11(14)10-6-7(2)4-5-9(10)13(16)12(8)15/h4-6,14H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione?
3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione has a molecular weight of 216.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione is sourced from PubChem (CID 19938835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).