1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one

C12H20O2 — CID 91520650

IUPAC1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one
SMILESCC(=O)CC1=CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(13)6-10-7-11(2,3)14-12(4,5)8-10/h7H,6,8H2,1-5H3
InChIKeyUXZYMMJQVMAJHE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.87
Rot. Bonds2

About 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one

1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one (PubChem CID 91520650) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one
PubChem CID91520650
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one
SMILESCC(=O)CC1=CC(C)(C)OC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-9(13)6-10-7-11(2,3)14-12(4,5)8-10/h7H,6,8H2,1-5H3
InChIKeyUXZYMMJQVMAJHE-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)propan-2-one
CID 91073624
1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one
CID 10487684
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one
CID 143865509
1-[10-(2-oxopropyl)anthracen-9-yl]propan-2-one
CID 175507424
(5-methyl-3-pentyl-1-bicyclo[3.1.0]hex-2-enyl) acetate
CID 11977281
1-(5-chlorofuran-2-yl)propan-2-one
CID 82652120
1-(3,4-dimethylfuran-2-yl)propan-2-one
CID 20837804
1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)propan-2-one
CID 117284369
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one?
The IUPAC name of 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one (CID 91520650) is 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one.
What is the SMILES notation for 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one?
The canonical SMILES for 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one is CC(=O)CC1=CC(C)(C)OC(C)(C)C1.
What is the InChIKey of 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one?
The InChIKey is UXZYMMJQVMAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)6-10-7-11(2,3)14-12(4,5)8-10/h7H,6,8H2,1-5H3.
What are the key properties of 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one?
1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,6,6-tetramethyl-3H-pyran-4-yl)propan-2-one is sourced from PubChem (CID 91520650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).