1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione

C19H18O3 — CID 10613716

IUPAC1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
SMILESCOc1c(CC(C)C)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O3/c1-11(2)10-12-8-9-15-16(19(12)22-3)18(21)14-7-5-4-6-13(14)17(15)20/h4-9,11H,10H2,1-3H3
InChIKeyKJDSGWVKJWUEDW-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.67
Rot. Bonds3

About 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione

1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione (PubChem CID 10613716) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
PubChem CID10613716
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione
SMILESCOc1c(CC(C)C)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O3/c1-11(2)10-12-8-9-15-16(19(12)22-3)18(21)14-7-5-4-6-13(14)17(15)20/h4-9,11H,10H2,1-3H3
InChIKeyKJDSGWVKJWUEDW-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione?
The IUPAC name of 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione (CID 10613716) is 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione.
What is the SMILES notation for 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione?
The canonical SMILES for 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione is COc1c(CC(C)C)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione?
The InChIKey is KJDSGWVKJWUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-11(2)10-12-8-9-15-16(19(12)22-3)18(21)14-7-5-4-6-13(14)17(15)20/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione?
1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione has a molecular weight of 294.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2-methylpropyl)anthracene-9,10-dione is sourced from PubChem (CID 10613716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).