8-acetyl-7-ethylchromen-2-one

C13H12O3 — CID 71718249

IUPAC8-acetyl-7-ethylchromen-2-one
SMILESCCc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C13H12O3/c1-3-9-4-5-10-6-7-11(15)16-13(10)12(9)8(2)14/h4-7H,3H2,1-2H3
InChIKeyIDRJSKMKXYHQDS-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.56
Rot. Bonds2

About 8-acetyl-7-ethylchromen-2-one

8-acetyl-7-ethylchromen-2-one (PubChem CID 71718249) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 8-acetyl-7-ethylchromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-ethylchromen-2-one
PubChem CID71718249
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name8-acetyl-7-ethylchromen-2-one
SMILESCCc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C13H12O3/c1-3-9-4-5-10-6-7-11(15)16-13(10)12(9)8(2)14/h4-7H,3H2,1-2H3
InChIKeyIDRJSKMKXYHQDS-UHFFFAOYSA-N
XLogP2.56
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylchromen-2-one?
The IUPAC name of 8-acetyl-7-ethylchromen-2-one (CID 71718249) is 8-acetyl-7-ethylchromen-2-one.
What is the SMILES notation for 8-acetyl-7-ethylchromen-2-one?
The canonical SMILES for 8-acetyl-7-ethylchromen-2-one is CCc1ccc2ccc(=O)oc2c1C(C)=O.
What is the InChIKey of 8-acetyl-7-ethylchromen-2-one?
The InChIKey is IDRJSKMKXYHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-9-4-5-10-6-7-11(15)16-13(10)12(9)8(2)14/h4-7H,3H2,1-2H3.
What are the key properties of 8-acetyl-7-ethylchromen-2-one?
8-acetyl-7-ethylchromen-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-ethylchromen-2-one is sourced from PubChem (CID 71718249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).