1,2,2-triethyloxan-1-ium

C11H23O+ — CID 20512699

IUPAC1,2,2-triethyloxan-1-ium
SMILESCC[O+]1CCCCC1(CC)CC
InChIInChI=1S/C11H23O/c1-4-11(5-2)9-7-8-10-12(11)6-3/h4-10H2,1-3H3/q+1
InChIKeyFXEOMKCENKQOJW-UHFFFAOYSA-N
MW171.30 g/mol
LogP3.30
Rot. Bonds3

About 1,2,2-triethyloxan-1-ium

1,2,2-triethyloxan-1-ium (PubChem CID 20512699) has the molecular formula C11H23O+ and a molecular weight of 171.30 g/mol. Its IUPAC name is 1,2,2-triethyloxan-1-ium.

Molecular Properties

Compound Name1,2,2-triethyloxan-1-ium
PubChem CID20512699
Molecular FormulaC11H23O+
Molecular Weight171.30 g/mol
Exact Mass171.17
IUPAC Name1,2,2-triethyloxan-1-ium
SMILESCC[O+]1CCCCC1(CC)CC
InChIInChI=1S/C11H23O/c1-4-11(5-2)9-7-8-10-12(11)6-3/h4-10H2,1-3H3/q+1
InChIKeyFXEOMKCENKQOJW-UHFFFAOYSA-N
XLogP3.30
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.30
LogP ≤ 53.30
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 1,2,2-triethyloxan-1-ium?
The IUPAC name of 1,2,2-triethyloxan-1-ium (CID 20512699) is 1,2,2-triethyloxan-1-ium.
What is the SMILES notation for 1,2,2-triethyloxan-1-ium?
The canonical SMILES for 1,2,2-triethyloxan-1-ium is CC[O+]1CCCCC1(CC)CC.
What is the InChIKey of 1,2,2-triethyloxan-1-ium?
The InChIKey is FXEOMKCENKQOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O/c1-4-11(5-2)9-7-8-10-12(11)6-3/h4-10H2,1-3H3/q+1.
What are the key properties of 1,2,2-triethyloxan-1-ium?
1,2,2-triethyloxan-1-ium has a molecular weight of 171.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-triethyloxan-1-ium is sourced from PubChem (CID 20512699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).