2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one

C10H12O3 — CID 82064655

IUPAC2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one
SMILESC=C(C)COc1c(C)occc1=O
InChIInChI=1S/C10H12O3/c1-7(2)6-13-10-8(3)12-5-4-9(10)11/h4-5H,1,6H2,2-3H3
InChIKeySGGAJRWVEJQNDA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.90
Rot. Bonds3

About 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one

2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one (PubChem CID 82064655) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one.

Molecular Properties

Compound Name2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one
PubChem CID82064655
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one
SMILESC=C(C)COc1c(C)occc1=O
InChIInChI=1S/C10H12O3/c1-7(2)6-13-10-8(3)12-5-4-9(10)11/h4-5H,1,6H2,2-3H3
InChIKeySGGAJRWVEJQNDA-UHFFFAOYSA-N
XLogP1.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one?
The IUPAC name of 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one (CID 82064655) is 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one.
What is the SMILES notation for 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one?
The canonical SMILES for 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one is C=C(C)COc1c(C)occc1=O.
What is the InChIKey of 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one?
The InChIKey is SGGAJRWVEJQNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)6-13-10-8(3)12-5-4-9(10)11/h4-5H,1,6H2,2-3H3.
What are the key properties of 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one?
2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one has a molecular weight of 180.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one is sourced from PubChem (CID 82064655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).