[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

C11H13O3+ — CID 15178798

IUPAC[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCCOC(=O)C=C1C=CC(=[O+]C)C=C1
InChIInChI=1S/C11H13O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-8H,3H2,1-2H3/q+1
InChIKeyAXLAUCJPIBPYIN-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.34
Rot. Bonds2

About [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (PubChem CID 15178798) has the molecular formula C11H13O3+ and a molecular weight of 193.22 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
PubChem CID15178798
Molecular FormulaC11H13O3+
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCCOC(=O)C=C1C=CC(=[O+]C)C=C1
InChIInChI=1S/C11H13O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-8H,3H2,1-2H3/q+1
InChIKeyAXLAUCJPIBPYIN-UHFFFAOYSA-N
XLogP1.34
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (CID 15178798) is [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is CCOC(=O)C=C1C=CC(=[O+]C)C=C1.
What is the InChIKey of [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The InChIKey is AXLAUCJPIBPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-8H,3H2,1-2H3/q+1.
What are the key properties of [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
[4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium has a molecular weight of 193.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 15178798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).