5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione

C16H14O2 — CID 59809381

IUPAC5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione
SMILESCc1ccc(C)c2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C16H14O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8,11-12H,1-2H3
InChIKeyCEPGGSDHHUKTRX-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.04
Rot. Bonds

About 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione

5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 59809381) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione
PubChem CID59809381
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione
SMILESCc1ccc(C)c2c1C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C16H14O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8,11-12H,1-2H3
InChIKeyCEPGGSDHHUKTRX-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione (CID 59809381) is 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione is Cc1ccc(C)c2c1C(=O)C1C=CC=CC1C2=O.
What is the InChIKey of 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is CEPGGSDHHUKTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8,11-12H,1-2H3.
What are the key properties of 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione?
5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 238.29 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 59809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).