1,2,2-trimethyloxan-1-ium

C8H17O+ — CID 142629566

IUPAC1,2,2-trimethyloxan-1-ium
SMILESC[O+]1CCCCC1(C)C
InChIInChI=1S/C8H17O/c1-8(2)6-4-5-7-9(8)3/h4-7H2,1-3H3/q+1
InChIKeyUBTOFEDLHMWHTD-UHFFFAOYSA-N
MW129.22 g/mol
LogP2.13
Rot. Bonds

About 1,2,2-trimethyloxan-1-ium

1,2,2-trimethyloxan-1-ium (PubChem CID 142629566) has the molecular formula C8H17O+ and a molecular weight of 129.22 g/mol. Its IUPAC name is 1,2,2-trimethyloxan-1-ium.

Molecular Properties

Compound Name1,2,2-trimethyloxan-1-ium
PubChem CID142629566
Molecular FormulaC8H17O+
Molecular Weight129.22 g/mol
Exact Mass129.13
IUPAC Name1,2,2-trimethyloxan-1-ium
SMILESC[O+]1CCCCC1(C)C
InChIInChI=1S/C8H17O/c1-8(2)6-4-5-7-9(8)3/h4-7H2,1-3H3/q+1
InChIKeyUBTOFEDLHMWHTD-UHFFFAOYSA-N
XLogP2.13
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyloxane
CID 12395962
4-Iodo-2,2-dimethyl-tetrahydro-pyran
CID 86235482
Tetrahydro-2,2,6-trimethyl-2H-pyran
CID 122554
2,2,6,6-Tetramethyloxane
CID 12593435
Methyl-Butyl-Ather
CID 19906858
5-Trimethyl oxane
CID 58787548
Trimethyl oxane
CID 67859835
(4R,5R)-5-fluoro-2,2,4-trimethyloxane
CID 178006213
(5S)-4-ethyl-5-fluoro-2,2-dimethyloxane
CID 178006268
Hexyl tert-pentyl ether
CID 53679865
2,3,5-Trimethyloxane
CID 59959641
(6S)-2,2,6-trimethyloxane
CID 92288138

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyloxan-1-ium?
The IUPAC name of 1,2,2-trimethyloxan-1-ium (CID 142629566) is 1,2,2-trimethyloxan-1-ium.
What is the SMILES notation for 1,2,2-trimethyloxan-1-ium?
The canonical SMILES for 1,2,2-trimethyloxan-1-ium is C[O+]1CCCCC1(C)C.
What is the InChIKey of 1,2,2-trimethyloxan-1-ium?
The InChIKey is UBTOFEDLHMWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O/c1-8(2)6-4-5-7-9(8)3/h4-7H2,1-3H3/q+1.
What are the key properties of 1,2,2-trimethyloxan-1-ium?
1,2,2-trimethyloxan-1-ium has a molecular weight of 129.22 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyloxan-1-ium is sourced from PubChem (CID 142629566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).