3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid

C17H14O6 — CID 57082936

IUPAC3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid
SMILESO=C(O)CCC1CCC2=C(C(=O)c3c(O)cccc3C2=O)C1=O
InChIInChI=1S/C17H14O6/c18-11-3-1-2-9-13(11)17(23)14-10(16(9)22)6-4-8(15(14)21)5-7-12(19)20/h1-3,8,18H,4-7H2,(H,19,20)
InChIKeyVWFRSXMISAVLAW-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.91
Rot. Bonds3

About 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid

3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid (PubChem CID 57082936) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid
PubChem CID57082936
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid
SMILESO=C(O)CCC1CCC2=C(C(=O)c3c(O)cccc3C2=O)C1=O
InChIInChI=1S/C17H14O6/c18-11-3-1-2-9-13(11)17(23)14-10(16(9)22)6-4-8(15(14)21)5-7-12(19)20/h1-3,8,18H,4-7H2,(H,19,20)
InChIKeyVWFRSXMISAVLAW-UHFFFAOYSA-N
XLogP1.91
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid?
The IUPAC name of 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid (CID 57082936) is 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid.
What is the SMILES notation for 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid?
The canonical SMILES for 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid is O=C(O)CCC1CCC2=C(C(=O)c3c(O)cccc3C2=O)C1=O.
What is the InChIKey of 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid?
The InChIKey is VWFRSXMISAVLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c18-11-3-1-2-9-13(11)17(23)14-10(16(9)22)6-4-8(15(14)21)5-7-12(19)20/h1-3,8,18H,4-7H2,(H,19,20).
What are the key properties of 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid?
3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid has a molecular weight of 314.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hydroxy-1,9,10-trioxo-3,4-dihydro-2H-anthracen-2-yl)propanoic acid is sourced from PubChem (CID 57082936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).