2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid

C21H20O6 — CID 134972253

IUPAC2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid
SMILESCC(C)CCc1c(OCC(=O)O)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O6/c1-11(2)7-8-14-16(27-10-17(23)24)9-15(22)19-18(14)20(25)12-5-3-4-6-13(12)21(19)26/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,23,24)
InChIKeyWCCFNWXMJMJILU-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid

2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid (PubChem CID 134972253) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid
PubChem CID134972253
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid
SMILESCC(C)CCc1c(OCC(=O)O)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H20O6/c1-11(2)7-8-14-16(27-10-17(23)24)9-15(22)19-18(14)20(25)12-5-3-4-6-13(12)21(19)26/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,23,24)
InChIKeyWCCFNWXMJMJILU-UHFFFAOYSA-N
XLogP3.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid (CID 134972253) is 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid is CC(C)CCc1c(OCC(=O)O)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The InChIKey is WCCFNWXMJMJILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-11(2)7-8-14-16(27-10-17(23)24)9-15(22)19-18(14)20(25)12-5-3-4-6-13(12)21(19)26/h3-6,9,11,22H,7-8,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid?
2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid has a molecular weight of 368.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-(3-methylbutyl)-9,10-dioxoanthracen-2-yl]oxyacetic acid is sourced from PubChem (CID 134972253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).