1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone

C13H17NO3 — CID 90089948

IUPAC1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone
SMILESCC(=O)C1(c2cccnc2)COC(C)(C)OC1
InChIInChI=1S/C13H17NO3/c1-10(15)13(11-5-4-6-14-7-11)8-16-12(2,3)17-9-13/h4-7H,8-9H2,1-3H3
InChIKeySHILAEJDLYOMMM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.69
Rot. Bonds2

About 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone

1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone (PubChem CID 90089948) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone
PubChem CID90089948
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone
SMILESCC(=O)C1(c2cccnc2)COC(C)(C)OC1
InChIInChI=1S/C13H17NO3/c1-10(15)13(11-5-4-6-14-7-11)8-16-12(2,3)17-9-13/h4-7H,8-9H2,1-3H3
InChIKeySHILAEJDLYOMMM-UHFFFAOYSA-N
XLogP1.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone (CID 90089948) is 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone is CC(=O)C1(c2cccnc2)COC(C)(C)OC1.
What is the InChIKey of 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone?
The InChIKey is SHILAEJDLYOMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)13(11-5-4-6-14-7-11)8-16-12(2,3)17-9-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone?
1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-5-pyridin-3-yl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 90089948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).