1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one

C13H22O3 — CID 116709884

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)C1=COCCC1)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-16-12(13(2,3)4)11(14)10-7-6-8-15-9-10/h9,12H,5-8H2,1-4H3
InChIKeyXGVKHDBMTNLBDL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one

1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one (PubChem CID 116709884) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one
PubChem CID116709884
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)C1=COCCC1)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-16-12(13(2,3)4)11(14)10-7-6-8-15-9-10/h9,12H,5-8H2,1-4H3
InChIKeyXGVKHDBMTNLBDL-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 102647045
2-amino-1-(3,4-dihydro-2H-pyran-5-yl)-2-methylpentan-1-one
CID 116557172
1-(3,4-dihydro-2H-pyran-5-yl)-2-(propylamino)ethanone
CID 116562949
1-(3,4-dihydro-2H-pyran-5-yl)-2-methyl-2-(methylamino)propan-1-one
CID 116566550
3-ethoxy-4,4-dimethylpentan-2-one
CID 83225226
[4-[2-[4-(3,4-dihydro-2H-pyran-5-carbonyloxy)phenyl]propan-2-yl]phenyl] 3,4-dihydro-2H-pyran-5-carboxylate
CID 91431115
2-ethoxy-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116709839
1-(cyclopenten-1-yl)-2,2-diethoxyethanone
CID 55269182
N-[(2S)-2-(3,4-dihydro-2H-pyran-5-carbonylamino)pentyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97211367
4-(3,4-dihydro-2H-pyran-5-carbonylamino)pentanoic acid
CID 115923971
2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
CID 107330242
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one (CID 116709884) is 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one is CCOC(C(=O)C1=COCCC1)C(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The InChIKey is XGVKHDBMTNLBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-16-12(13(2,3)4)11(14)10-7-6-8-15-9-10/h9,12H,5-8H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 116709884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).