[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium

C12H19O+ — CID 102182923

IUPAC[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium
SMILESC/C=C/C(=[O+]\CC)C1=CCCCC1
InChIInChI=1S/C12H19O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,4-7,10H2,1-2H3/q+1/b8-3+
InChIKeyZNMHPYHQMNQIFX-FPYGCLRLSA-N
MW179.28 g/mol
LogP3.19
Rot. Bonds3

About [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium

[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium (PubChem CID 102182923) has the molecular formula C12H19O+ and a molecular weight of 179.28 g/mol. Its IUPAC name is [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium.

Molecular Properties

Compound Name[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium
PubChem CID102182923
Molecular FormulaC12H19O+
Molecular Weight179.28 g/mol
Exact Mass179.14
IUPAC Name[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium
SMILESC/C=C/C(=[O+]\CC)C1=CCCCC1
InChIInChI=1S/C12H19O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,4-7,10H2,1-2H3/q+1/b8-3+
InChIKeyZNMHPYHQMNQIFX-FPYGCLRLSA-N
XLogP3.19
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 53.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexen-1-yl)-N-[(E)-prop-1-enyl]ethanimine
CID 13143551
(2Z,5Z)-2-(cyclohexen-1-yl)-3-methyl-4-methylidenehepta-2,5-dien-1-amine
CID 134288156
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
CID 134964735
1-[1-(cyclopenten-1-yl)prop-1-enyl]cyclopentene
CID 140988630
1-penta-1,2-dien-3-ylcyclohexene
CID 11994847
3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid
CID 175443541
ethyl cycloundecene-1-carboxylate
CID 154164177
2-(cyclohexen-1-yl)pent-1-en-3-ol
CID 101439929
1-(3-methylbut-2-en-2-yl)cycloheptene
CID 101022313
[(E)-2-(cyclohexen-1-yl)prop-1-enyl]-dimethylalumane
CID 16688139
1-[(Z)-1-chloro-3,3-dimethylbut-1-enyl]cyclohexene
CID 10997998

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium?
The IUPAC name of [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium (CID 102182923) is [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium.
What is the SMILES notation for [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium?
The canonical SMILES for [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium is C/C=C/C(=[O+]\CC)C1=CCCCC1.
What is the InChIKey of [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium?
The InChIKey is ZNMHPYHQMNQIFX-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H19O/c1-3-8-12(13-4-2)11-9-6-5-7-10-11/h3,8-9H,4-7,10H2,1-2H3/q+1/b8-3+.
What are the key properties of [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium?
[(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium has a molecular weight of 179.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(cyclohexen-1-yl)but-2-enylidene]-ethyloxidanium is sourced from PubChem (CID 102182923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).