3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one

C13H20O2 — CID 23600264

IUPAC3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one
SMILESCc1coc(C(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C13H20O2/c1-8(2)12-10(13(4,5)6)11(14)9(3)7-15-12/h7-8H,1-6H3
InChIKeyVFNOONMGWSPECK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.37
Rot. Bonds1

About 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one

3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one (PubChem CID 23600264) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one
PubChem CID23600264
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one
SMILESCc1coc(C(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C13H20O2/c1-8(2)12-10(13(4,5)6)11(14)9(3)7-15-12/h7-8H,1-6H3
InChIKeyVFNOONMGWSPECK-UHFFFAOYSA-N
XLogP3.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one?
The IUPAC name of 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one (CID 23600264) is 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one.
What is the SMILES notation for 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one?
The canonical SMILES for 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one is Cc1coc(C(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one?
The InChIKey is VFNOONMGWSPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)12-10(13(4,5)6)11(14)9(3)7-15-12/h7-8H,1-6H3.
What are the key properties of 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one?
3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-2-propan-2-ylpyran-4-one is sourced from PubChem (CID 23600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).