1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one

C13H22O3 — CID 102647045

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)C1=CCCCO1)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-15-12(13(2,3)4)11(14)10-8-6-7-9-16-10/h8,12H,5-7,9H2,1-4H3
InChIKeyDLZZRINECIYENS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one (PubChem CID 102647045) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one
PubChem CID102647045
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)C1=CCCCO1)C(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-15-12(13(2,3)4)11(14)10-8-6-7-9-16-10/h8,12H,5-7,9H2,1-4H3
InChIKeyDLZZRINECIYENS-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)-3-ethyl-2-hydroxypentan-1-one
CID 103458414
1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 116709884
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylbutan-1-one
CID 102648435
1-(3,4-dihydro-2H-pyran-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 102648692
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648365
3,4-dihydro-2H-pyran-6-yl-(2-ethoxyphenyl)methanone
CID 102647006
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylpropan-1-one
CID 102648313
1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-N,3,3-trimethylbutan-1-amine
CID 102648088
3,4-dihydro-2H-pyran-6-yl-(1-ethoxycyclopentyl)methanone
CID 102647051
1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 102646939
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648355
1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3-methylbutan-1-ol
CID 102654880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one (CID 102647045) is 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one is CCOC(C(=O)C1=CCCCO1)C(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
The InChIKey is DLZZRINECIYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-15-12(13(2,3)4)11(14)10-8-6-7-9-16-10/h8,12H,5-7,9H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one?
1-(3,4-dihydro-2H-pyran-6-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-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 102647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).