8-acetyl-7-hydroxy-4-methylchromen-2-one

C12H10O4 — CID 5324648

IUPAC8-acetyl-7-hydroxy-4-methylchromen-2-one
SMILESCC(=O)c1c(O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3
InChIKeyWZOMQVFUPMLOGT-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.01
Rot. Bonds1

About 8-acetyl-7-hydroxy-4-methylchromen-2-one

8-acetyl-7-hydroxy-4-methylchromen-2-one (PubChem CID 5324648) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 8-acetyl-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-hydroxy-4-methylchromen-2-one
PubChem CID5324648
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name8-acetyl-7-hydroxy-4-methylchromen-2-one
SMILESCC(=O)c1c(O)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3
InChIKeyWZOMQVFUPMLOGT-UHFFFAOYSA-N
XLogP2.01
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-acetyl-7-hydroxy-4-methylchromen-2-one (CID 5324648) is 8-acetyl-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-acetyl-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-acetyl-7-hydroxy-4-methylchromen-2-one is CC(=O)c1c(O)ccc2c(C)cc(=O)oc12.
What is the InChIKey of 8-acetyl-7-hydroxy-4-methylchromen-2-one?
The InChIKey is WZOMQVFUPMLOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3.
What are the key properties of 8-acetyl-7-hydroxy-4-methylchromen-2-one?
8-acetyl-7-hydroxy-4-methylchromen-2-one has a molecular weight of 218.21 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5324648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).