2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid

C20H16O6 — CID 140965620

IUPAC2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid
SMILESCc1cc(C)c2c(c1)C(=O)c1cc(CC(=O)O)cc(CC(=O)O)c1C2=O
InChIInChI=1S/C20H16O6/c1-9-3-10(2)17-13(4-9)19(25)14-6-11(7-15(21)22)5-12(8-16(23)24)18(14)20(17)26/h3-6H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyTXQXXINQEAMVKB-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid

2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid (PubChem CID 140965620) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid
PubChem CID140965620
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid
SMILESCc1cc(C)c2c(c1)C(=O)c1cc(CC(=O)O)cc(CC(=O)O)c1C2=O
InChIInChI=1S/C20H16O6/c1-9-3-10(2)17-13(4-9)19(25)14-6-11(7-15(21)22)5-12(8-16(23)24)18(14)20(17)26/h3-6H,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyTXQXXINQEAMVKB-UHFFFAOYSA-N
XLogP2.33
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.33
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

2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
CID 89339575
CID 89339575
2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate
CID 153484774
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
2-[3-(2-cyanoethyl)-5-methylphenyl]acetic acid
CID 134621487
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-[5-(2-methoxy-3,5-dimethylphenyl)furan-2-yl]acetic acid
CID 82368586
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-[4-(2-methoxy-3,5-dimethylphenyl)pyrimidin-5-yl]acetic acid
CID 82306329
2-[4-(2-methoxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid (CID 140965620) is 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid is Cc1cc(C)c2c(c1)C(=O)c1cc(CC(=O)O)cc(CC(=O)O)c1C2=O.
What is the InChIKey of 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid?
The InChIKey is TXQXXINQEAMVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-9-3-10(2)17-13(4-9)19(25)14-6-11(7-15(21)22)5-12(8-16(23)24)18(14)20(17)26/h3-6H,7-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid?
2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid has a molecular weight of 352.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid is sourced from PubChem (CID 140965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).