1-(1,4-dioxan-2-yl)ethanone

C6H10O3 — CID 54345126

IUPAC1-(1,4-dioxan-2-yl)ethanone
SMILESCC(=O)C1COCCO1
InChIInChI=1S/C6H10O3/c1-5(7)6-4-8-2-3-9-6/h6H,2-4H2,1H3
InChIKeyUBUGZBNRJIFIRK-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.01
Rot. Bonds1

About 1-(1,4-dioxan-2-yl)ethanone

1-(1,4-dioxan-2-yl)ethanone (PubChem CID 54345126) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)ethanone
PubChem CID54345126
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name1-(1,4-dioxan-2-yl)ethanone
SMILESCC(=O)C1COCCO1
InChIInChI=1S/C6H10O3/c1-5(7)6-4-8-2-3-9-6/h6H,2-4H2,1H3
InChIKeyUBUGZBNRJIFIRK-UHFFFAOYSA-N
XLogP-0.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxane-2-carbaldehyde
CID 20133182
3-Ethoxyoxan-4-one
CID 23533599
3-Methoxyoxan-4-one
CID 23533610
(S)-3-Methoxytetrahydro-4H-pyran-4-one
CID 86708126
(2S,5R,6R)-5,6-dimethyl-[1,4]dioxane-2-carbaldehyde
CID 139258184
(R)-3-methoxydihydro-2H-pyran-4(3H)-one
CID 11320949
4-methoxydihydrofuran-3(2H)-one
CID 23533635
1-(5-Methyl-1,4-dioxan-2-yl)propan-1-one
CID 57000531
1-(1,4-Dioxan-2-yl)propan-1-one
CID 65351160
CID 88900101
CID 88900101
1-[(2S)-5,5-dimethyl-1,4-dioxan-2-yl]ethanone
CID 89738375
1-(1,4,7,10,13-Pentaoxacyclopentadec-2-yl)ethanone
CID 90993504

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)ethanone?
The IUPAC name of 1-(1,4-dioxan-2-yl)ethanone (CID 54345126) is 1-(1,4-dioxan-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)ethanone?
The canonical SMILES for 1-(1,4-dioxan-2-yl)ethanone is CC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)ethanone?
The InChIKey is UBUGZBNRJIFIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(7)6-4-8-2-3-9-6/h6H,2-4H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)ethanone?
1-(1,4-dioxan-2-yl)ethanone has a molecular weight of 130.14 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)ethanone is sourced from PubChem (CID 54345126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).