4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one

C15H18O3 — CID 15736488

IUPAC4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one
SMILESCC1=CC(=O)C(c2cc(C)cc(=O)o2)C(C)(C)C1
InChIInChI=1S/C15H18O3/c1-9-6-12(18-13(17)7-9)14-11(16)5-10(2)8-15(14,3)4/h5-7,14H,8H2,1-4H3
InChIKeyNNIPWKXDBPRGOK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.98
Rot. Bonds1

About 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one

4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one (PubChem CID 15736488) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one
PubChem CID15736488
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one
SMILESCC1=CC(=O)C(c2cc(C)cc(=O)o2)C(C)(C)C1
InChIInChI=1S/C15H18O3/c1-9-6-12(18-13(17)7-9)14-11(16)5-10(2)8-15(14,3)4/h5-7,14H,8H2,1-4H3
InChIKeyNNIPWKXDBPRGOK-UHFFFAOYSA-N
XLogP2.98
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one?
The IUPAC name of 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one (CID 15736488) is 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one.
What is the SMILES notation for 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one?
The canonical SMILES for 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one is CC1=CC(=O)C(c2cc(C)cc(=O)o2)C(C)(C)C1.
What is the InChIKey of 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one?
The InChIKey is NNIPWKXDBPRGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-6-12(18-13(17)7-9)14-11(16)5-10(2)8-15(14,3)4/h5-7,14H,8H2,1-4H3.
What are the key properties of 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one?
4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one is sourced from PubChem (CID 15736488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).