2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione

C13H14O3 — CID 19710569

IUPAC2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC(C)=C(C)C2)C1=O
InChIInChI=1S/C13H14O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6H,4-5H2,1-3H3
InChIKeyOYRPTAMKAVMSLD-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.10
Rot. Bonds1

About 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione

2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione (PubChem CID 19710569) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione
PubChem CID19710569
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione
SMILESCOC1=CC(=O)C2=C(CC(C)=C(C)C2)C1=O
InChIInChI=1S/C13H14O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6H,4-5H2,1-3H3
InChIKeyOYRPTAMKAVMSLD-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.10
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'}

Analyze 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione (CID 19710569) is 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione is COC1=CC(=O)C2=C(CC(C)=C(C)C2)C1=O.
What is the InChIKey of 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is OYRPTAMKAVMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-4-9-10(5-8(7)2)13(15)12(16-3)6-11(9)14/h6H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione?
2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 218.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6,7-dimethyl-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 19710569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).