5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one

C11H18O3 — CID 20761816

IUPAC5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one
SMILESCOC1=C(C(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C11H18O3/c1-7-6-8(13-5)9(10(12)14-7)11(2,3)4/h7H,6H2,1-5H3
InChIKeyBPYQLLLFNSRYGD-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds1

About 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one

5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one (PubChem CID 20761816) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one
PubChem CID20761816
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one
SMILESCOC1=C(C(C)(C)C)C(=O)OC(C)C1
InChIInChI=1S/C11H18O3/c1-7-6-8(13-5)9(10(12)14-7)11(2,3)4/h7H,6H2,1-5H3
InChIKeyBPYQLLLFNSRYGD-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3,3,5-tetramethyl-2H-furan-4-carboxylate
CID 135045330
(2,5-Dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate
CID 14340366
5-Tert-butyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 20761809
2,3,5-Trimethyl-6-oxo-2,3-dihydropyran-4-olate
CID 53807042
CID 54406171
CID 54406171
(2R)-5-ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 98653443
[2-methyl-2-(4-methyl-3,6-dihydro-2H-pyran-6-yl)propyl] propanoate
CID 156509904
4-Methoxy-2,5-dimethyl-2,3-dihydropyran-6-one
CID 10702056
methyl (2S,6R)-2,4,6-trimethyl-3,6-dihydro-2H-pyran-5-carboxylate
CID 14523284
5-Ethyl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 82254013
[(2S)-2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl] acetate
CID 101758977

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one (CID 20761816) is 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one is COC1=C(C(C)(C)C)C(=O)OC(C)C1.
What is the InChIKey of 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is BPYQLLLFNSRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-6-8(13-5)9(10(12)14-7)11(2,3)4/h7H,6H2,1-5H3.
What are the key properties of 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one?
5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 198.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methoxy-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 20761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).