(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium

C8H17O+ — CID 66553021

IUPAC(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium
SMILESCC[O+]1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C8H17O/c1-4-9-7(2)5-6-8(9)3/h7-8H,4-6H2,1-3H3/q+1/t7-,8+
InChIKeyCOTRKHILIJCGKW-OCAPTIKFSA-N
MW129.22 g/mol
LogP2.13
Rot. Bonds1

About (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium

(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium (PubChem CID 66553021) has the molecular formula C8H17O+ and a molecular weight of 129.22 g/mol. Its IUPAC name is (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium.

Molecular Properties

Compound Name(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium
PubChem CID66553021
Molecular FormulaC8H17O+
Molecular Weight129.22 g/mol
Exact Mass129.13
IUPAC Name(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium
SMILESCC[O+]1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C8H17O/c1-4-9-7(2)5-6-8(9)3/h7-8H,4-6H2,1-3H3/q+1/t7-,8+
InChIKeyCOTRKHILIJCGKW-OCAPTIKFSA-N
XLogP2.13
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium?
The IUPAC name of (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium (CID 66553021) is (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium.
What is the SMILES notation for (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium?
The canonical SMILES for (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium is CC[O+]1[C@H](C)CC[C@@H]1C.
What is the InChIKey of (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium?
The InChIKey is COTRKHILIJCGKW-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H17O/c1-4-9-7(2)5-6-8(9)3/h7-8H,4-6H2,1-3H3/q+1/t7-,8+.
What are the key properties of (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium?
(2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium has a molecular weight of 129.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-ethyl-2,5-dimethyloxolan-1-ium is sourced from PubChem (CID 66553021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).