2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene

C12H25BO — CID 134903557

IUPAC2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene
SMILESCCC1=C(CC)[B-](CC)(CC)[O+](C)C1
InChIInChI=1S/C12H25BO/c1-6-11-10-14(5)13(8-3,9-4)12(11)7-2/h6-10H2,1-5H3
InChIKeyJFTWCXWJMOMNLC-UHFFFAOYSA-N
MW196.14 g/mol
LogP3.82
Rot. Bonds4

About 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene

2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene (PubChem CID 134903557) has the molecular formula C12H25BO and a molecular weight of 196.14 g/mol. Its IUPAC name is 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene.

Molecular Properties

Compound Name2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene
PubChem CID134903557
Molecular FormulaC12H25BO
Molecular Weight196.14 g/mol
Exact Mass196.20
IUPAC Name2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene
SMILESCCC1=C(CC)[B-](CC)(CC)[O+](C)C1
InChIInChI=1S/C12H25BO/c1-6-11-10-14(5)13(8-3,9-4)12(11)7-2/h6-10H2,1-5H3
InChIKeyJFTWCXWJMOMNLC-UHFFFAOYSA-N
XLogP3.82
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Borane, diethyl[1-ethyl-2-(methoxymethyl)-1-butenyl]-, (Z)-
CID 5366257
1,2,2,3,4-Pentamethyl-1-oxonia-2-boranuidacyclopent-3-ene
CID 134903588
diethyl-[(Z)-1-methoxy-2-methylpent-2-en-3-yl]borane
CID 134903619
2,2,3-Triethyl-1,4-dimethyl-1-oxonia-2-boranuidacyclopent-3-ene
CID 134978630
diethyl-[(E)-4-(methoxymethyl)hex-3-en-3-yl]borane
CID 101279186
3,4-Diethyl-2,5-dihydrofuran
CID 68373374
Ethane;3-ethyl-4-methyl-2,5-dihydrofuran
CID 172593077
Agn-PC-0jsr7S
CID 551430
(E)-1-methoxy-2,3-dimethylpent-2-ene
CID 144002033

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene?
The IUPAC name of 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene (CID 134903557) is 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene.
What is the SMILES notation for 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene?
The canonical SMILES for 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene is CCC1=C(CC)[B-](CC)(CC)[O+](C)C1.
What is the InChIKey of 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene?
The InChIKey is JFTWCXWJMOMNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BO/c1-6-11-10-14(5)13(8-3,9-4)12(11)7-2/h6-10H2,1-5H3.
What are the key properties of 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene?
2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene has a molecular weight of 196.14 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4-tetraethyl-1-methyl-1-oxonia-2-boranuidacyclopent-3-ene is sourced from PubChem (CID 134903557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).