(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate

C11H14O5 — CID 23271551

IUPAC(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)C(=O)OC(C(C)=O)C1
InChIInChI=1S/C11H14O5/c1-6-9(5-15-8(3)13)4-10(7(2)12)16-11(6)14/h10H,4-5H2,1-3H3
InChIKeyMZAFHJWVHVCREK-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds3

About (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate

(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate (PubChem CID 23271551) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate
PubChem CID23271551
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)C(=O)OC(C(C)=O)C1
InChIInChI=1S/C11H14O5/c1-6-9(5-15-8(3)13)4-10(7(2)12)16-11(6)14/h10H,4-5H2,1-3H3
InChIKeyMZAFHJWVHVCREK-UHFFFAOYSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate 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 (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate?
The IUPAC name of (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate (CID 23271551) is (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate.
What is the SMILES notation for (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate?
The canonical SMILES for (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate is CC(=O)OCC1=C(C)C(=O)OC(C(C)=O)C1.
What is the InChIKey of (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate?
The InChIKey is MZAFHJWVHVCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-9(5-15-8(3)13)4-10(7(2)12)16-11(6)14/h10H,4-5H2,1-3H3.
What are the key properties of (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate?
(2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate has a molecular weight of 226.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methyl-6-oxo-2,3-dihydropyran-4-yl)methyl acetate is sourced from PubChem (CID 23271551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).