4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid

C23H20O8 — CID 11293169

IUPAC4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCCC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)CCC)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C23H20O8/c1-3-6-17(24)30-15-9-5-8-13-19(15)22(27)20-14(21(13)26)10-12(23(28)29)11-16(20)31-18(25)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,28,29)
InChIKeyWFLXMEXTPQNPFY-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.57
Rot. Bonds7

About 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid

4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 11293169) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID11293169
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
SMILESCCCC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)CCC)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C23H20O8/c1-3-6-17(24)30-15-9-5-8-13-19(15)22(27)20-14(21(13)26)10-12(23(28)29)11-16(20)31-18(25)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,28,29)
InChIKeyWFLXMEXTPQNPFY-UHFFFAOYSA-N
XLogP3.57
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
9,10-dioxo-4,5-disulfooxyanthracene-2-carboxylic acid
CID 71752060
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128
(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 118679871
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 159899695
5-hydroxy-9,10-dioxo-4-pent-4-enoxyanthracene-2-carboxylic acid
CID 170644964
cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
CID 127037031

Frequently Asked Questions

What is the IUPAC name of 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid (CID 11293169) is 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid is CCCC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)CCC)cc(C(=O)O)cc1C2=O.
What is the InChIKey of 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is WFLXMEXTPQNPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c1-3-6-17(24)30-15-9-5-8-13-19(15)22(27)20-14(21(13)26)10-12(23(28)29)11-16(20)31-18(25)7-4-2/h5,8-11H,3-4,6-7H2,1-2H3,(H,28,29).
What are the key properties of 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid?
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 11293169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).