3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid

C18H12O6 — CID 54553932

IUPAC3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(=O)c1c(C)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C18H12O6/c1-7-4-11-12(6-10(7)18(23)24)16(20)14-8(2)3-9(17(21)22)5-13(14)15(11)19/h3-6H,1-2H3,(H,21,22)(H,23,24)
InChIKeyZLVPBSGEVQEBQN-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.48
Rot. Bonds2

About 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid

3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid (PubChem CID 54553932) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid
PubChem CID54553932
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(=O)c1c(C)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C18H12O6/c1-7-4-11-12(6-10(7)18(23)24)16(20)14-8(2)3-9(17(21)22)5-13(14)15(11)19/h3-6H,1-2H3,(H,21,22)(H,23,24)
InChIKeyZLVPBSGEVQEBQN-UHFFFAOYSA-N
XLogP2.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,10-dioxoanthracene-1,2,6-tricarboxylic acid
CID 150170730
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382
CID 162313209
CID 162313209
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
2-acetyl-3-methylanthracene-9,10-dione
CID 141079935
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 172907958

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The IUPAC name of 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid (CID 54553932) is 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid.
What is the SMILES notation for 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The canonical SMILES for 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid is Cc1cc2c(cc1C(=O)O)C(=O)c1c(C)cc(C(=O)O)cc1C2=O.
What is the InChIKey of 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid?
The InChIKey is ZLVPBSGEVQEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-7-4-11-12(6-10(7)18(23)24)16(20)14-8(2)3-9(17(21)22)5-13(14)15(11)19/h3-6H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid?
3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-9,10-dioxoanthracene-2,6-dicarboxylic acid is sourced from PubChem (CID 54553932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).