[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium

C13H26NO4+ — CID 135121813

IUPAC[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium
SMILESCC(=O)OCC1(C[N+](C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H26NO4/c1-11(15)16-8-13(7-14(4,5)6)9-17-12(2,3)18-10-13/h7-10H2,1-6H3/q+1
InChIKeyDVDDLUZOVHMTTP-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.02
Rot. Bonds4

About [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium

[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium (PubChem CID 135121813) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium
PubChem CID135121813
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium
SMILESCC(=O)OCC1(C[N+](C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C13H26NO4/c1-11(15)16-8-13(7-14(4,5)6)9-17-12(2,3)18-10-13/h7-10H2,1-6H3/q+1
InChIKeyDVDDLUZOVHMTTP-UHFFFAOYSA-N
XLogP1.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(3-ethyl-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
CID 139888921
2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]acetamide
CID 170683553
2-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]acetic acid
CID 139380932
[1-(sulfanylmethyl)cyclopropyl]methyl acetate
CID 150919960
(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate
CID 143439186
2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxy]acetic acid
CID 22904249
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
(1-aminocyclopropyl)methyl acetate
CID 150213578
[(2R,5R)-5-(acetyloxymethyl)-2,5-bis(ethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 100954975

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium?
The IUPAC name of [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium (CID 135121813) is [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium.
What is the SMILES notation for [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium?
The canonical SMILES for [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium is CC(=O)OCC1(C[N+](C)(C)C)COC(C)(C)OC1.
What is the InChIKey of [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium?
The InChIKey is DVDDLUZOVHMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO4/c1-11(15)16-8-13(7-14(4,5)6)9-17-12(2,3)18-10-13/h7-10H2,1-6H3/q+1.
What are the key properties of [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium?
[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium has a molecular weight of 260.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium is sourced from PubChem (CID 135121813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).