2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

C19H16O5 — CID 3126048

IUPAC2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5/c1-10(2)9-24-19(23)14-8-7-13-15(18(14)22)17(21)12-6-4-3-5-11(12)16(13)20/h3-8,10,22H,9H2,1-2H3
InChIKeyLFMPMDRETAJZCQ-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.98
Rot. Bonds3

About 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 3126048) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID3126048
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O5/c1-10(2)9-24-19(23)14-8-7-13-15(18(14)22)17(21)12-6-4-3-5-11(12)16(13)20/h3-8,10,22H,9H2,1-2H3
InChIKeyLFMPMDRETAJZCQ-UHFFFAOYSA-N
XLogP2.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 3126048) is 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is CC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LFMPMDRETAJZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-10(2)9-24-19(23)14-8-7-13-15(18(14)22)17(21)12-6-4-3-5-11(12)16(13)20/h3-8,10,22H,9H2,1-2H3.
What are the key properties of 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 3126048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).