1-(3-methyl-2-oxobutyl)anthracene-9,10-dione

C19H16O3 — CID 143724181

IUPAC1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
SMILESCC(C)C(=O)Cc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O3/c1-11(2)16(20)10-12-6-5-9-15-17(12)19(22)14-8-4-3-7-13(14)18(15)21/h3-9,11H,10H2,1-2H3
InChIKeyHCSJJTKGSYPUQX-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.23
Rot. Bonds3

About 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione

1-(3-methyl-2-oxobutyl)anthracene-9,10-dione (PubChem CID 143724181) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
PubChem CID143724181
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
SMILESCC(C)C(=O)Cc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O3/c1-11(2)16(20)10-12-6-5-9-15-17(12)19(22)14-8-4-3-7-13(14)18(15)21/h3-9,11H,10H2,1-2H3
InChIKeyHCSJJTKGSYPUQX-UHFFFAOYSA-N
XLogP3.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.23
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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Related Compounds

2-(9-oxofluoren-1-yl)acetic acid
CID 12692062
1-(2-ethylphenyl)-3-methylbutan-2-one
CID 20612116
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
1-(aminooxymethyl)anthracene-9,10-dione
CID 174884290
anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
CID 174357555
2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
CID 138721805
1-propan-2-ylsulfanylanthracene-9,10-dione
CID 70427473
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione?
The IUPAC name of 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione (CID 143724181) is 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione?
The canonical SMILES for 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione is CC(C)C(=O)Cc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione?
The InChIKey is HCSJJTKGSYPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-11(2)16(20)10-12-6-5-9-15-17(12)19(22)14-8-4-3-7-13(14)18(15)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione?
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione has a molecular weight of 292.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobutyl)anthracene-9,10-dione is sourced from PubChem (CID 143724181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).