1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

C11H18O3 — CID 105127391

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-11(2,3)14-8-10(12)9-5-4-6-13-7-9/h7H,4-6,8H2,1-3H3
InChIKeyQHMBBWUPPVBHDT-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds3

About 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone

1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (PubChem CID 105127391) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
PubChem CID105127391
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
SMILESCC(C)(C)OCC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-11(2,3)14-8-10(12)9-5-4-6-13-7-9/h7H,4-6,8H2,1-3H3
InChIKeyQHMBBWUPPVBHDT-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
CID 71758155
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CID 85991138
1-(3,4-dihydro-2H-pyran-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214355
1-(3,4-dihydro-2H-pyran-5-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 103473685
4-Propylfuran-3-one
CID 59527642
(3E)-3-(ethoxymethylidene)-1-methoxyhexane-2,4-dione
CID 134610272
3-(Ethoxymethylidene)-1-methoxyhexane-2,4-dione
CID 140879770
2-Ethoxy-6-methylidenecyclohexan-1-one
CID 153707372
3-Hydroxy-5-propylpyran-4-one
CID 171625722
methyl 2-(3,4-dihydro-2H-pyran-5-yl)-2-oxoacetate
CID 101256196
4-Methylidene-2-propoxyhex-1-en-3-one
CID 101461882
1-(3,4-dihydro-2H-pyran-5-yl)-2-methoxyethanone
CID 104058264

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone (CID 105127391) is 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone is CC(C)(C)OCC(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
The InChIKey is QHMBBWUPPVBHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)14-8-10(12)9-5-4-6-13-7-9/h7H,4-6,8H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone?
1-(3,4-dihydro-2H-pyran-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone has a molecular weight of 198.26 g/mol, XLogP of 2.06, 3 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-[(2-methylpropan-2-yl)oxy]ethanone is sourced from PubChem (CID 105127391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).