6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one

C15H18O4 — CID 13188000

IUPAC6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one
SMILESCC1=C(Oc2cc(C)oc(=O)c2)C(=O)CC(C)(C)C1
InChIInChI=1S/C15H18O4/c1-9-7-15(3,4)8-12(16)14(9)19-11-5-10(2)18-13(17)6-11/h5-6H,7-8H2,1-4H3
InChIKeyKYNXZBTUNQWENO-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.99
Rot. Bonds2

About 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one

6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one (PubChem CID 13188000) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one
PubChem CID13188000
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one
SMILESCC1=C(Oc2cc(C)oc(=O)c2)C(=O)CC(C)(C)C1
InChIInChI=1S/C15H18O4/c1-9-7-15(3,4)8-12(16)14(9)19-11-5-10(2)18-13(17)6-11/h5-6H,7-8H2,1-4H3
InChIKeyKYNXZBTUNQWENO-UHFFFAOYSA-N
XLogP2.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-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-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one?
The IUPAC name of 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one (CID 13188000) is 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one?
The canonical SMILES for 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one is CC1=C(Oc2cc(C)oc(=O)c2)C(=O)CC(C)(C)C1.
What is the InChIKey of 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one?
The InChIKey is KYNXZBTUNQWENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-7-15(3,4)8-12(16)14(9)19-11-5-10(2)18-13(17)6-11/h5-6H,7-8H2,1-4H3.
What are the key properties of 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one?
6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one is sourced from PubChem (CID 13188000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).