2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione

C20H20O3 — CID 138749434

IUPAC2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
SMILESCC(C)C(C)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20O3/c1-12(2)13(3)23-11-14-8-9-17-18(10-14)20(22)16-7-5-4-6-15(16)19(17)21/h4-10,12-13H,11H2,1-3H3
InChIKeyMFRHJSJHZZDPBY-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.02
Rot. Bonds4

About 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione

2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione (PubChem CID 138749434) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
PubChem CID138749434
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
SMILESCC(C)C(C)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20O3/c1-12(2)13(3)23-11-14-8-9-17-18(10-14)20(22)16-7-5-4-6-15(16)19(17)21/h4-10,12-13H,11H2,1-3H3
InChIKeyMFRHJSJHZZDPBY-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.02
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 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione?
The IUPAC name of 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione (CID 138749434) is 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione?
The canonical SMILES for 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione is CC(C)C(C)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione?
The InChIKey is MFRHJSJHZZDPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-12(2)13(3)23-11-14-8-9-17-18(10-14)20(22)16-7-5-4-6-15(16)19(17)21/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione?
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione has a molecular weight of 308.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 138749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).