1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone

C8H14O3 — CID 90985845

IUPAC1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone
SMILESCC(=O)C1C(C)OCOC1C
InChIInChI=1S/C8H14O3/c1-5(9)8-6(2)10-4-11-7(8)3/h6-8H,4H2,1-3H3
InChIKeyHFUQEOOGVZQZOL-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.97
Rot. Bonds1

About 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone

1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone (PubChem CID 90985845) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone
PubChem CID90985845
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone
SMILESCC(=O)C1C(C)OCOC1C
InChIInChI=1S/C8H14O3/c1-5(9)8-6(2)10-4-11-7(8)3/h6-8H,4H2,1-3H3
InChIKeyHFUQEOOGVZQZOL-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone (CID 90985845) is 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone is CC(=O)C1C(C)OCOC1C.
What is the InChIKey of 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone?
The InChIKey is HFUQEOOGVZQZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(9)8-6(2)10-4-11-7(8)3/h6-8H,4H2,1-3H3.
What are the key properties of 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone?
1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone has a molecular weight of 158.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 90985845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).