6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

C13H14O4 — CID 102064909

IUPAC6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC(=O)c1ccc2c(c1)C(=O)CC(C)(CO)O2
InChIInChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3
InChIKeyBLZODKWLXWVJLS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.61
Rot. Bonds2

About 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one

6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (PubChem CID 102064909) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
PubChem CID102064909
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
SMILESCC(=O)c1ccc2c(c1)C(=O)CC(C)(CO)O2
InChIInChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3
InChIKeyBLZODKWLXWVJLS-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one 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 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one (CID 102064909) is 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is CC(=O)c1ccc2c(c1)C(=O)CC(C)(CO)O2.
What is the InChIKey of 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
The InChIKey is BLZODKWLXWVJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one?
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 102064909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).