[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium

C11H12O2 — CID 101057244

IUPAC[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium
SMILESCOc1ccc(/C=C/[C-]=[O+]/C)cc1
InChIInChI=1S/C11H12O2/c1-12-9-3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
InChIKeyKDPBTKLYOALPFZ-ONEGZZNKSA-N
MW176.21 g/mol
LogP1.98
Rot. Bonds3

About [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium

[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium (PubChem CID 101057244) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium.

Molecular Properties

Compound Name[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium
PubChem CID101057244
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium
SMILESCOc1ccc(/C=C/[C-]=[O+]/C)cc1
InChIInChI=1S/C11H12O2/c1-12-9-3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
InChIKeyKDPBTKLYOALPFZ-ONEGZZNKSA-N
XLogP1.98
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium?
The IUPAC name of [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium (CID 101057244) is [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium.
What is the SMILES notation for [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium?
The canonical SMILES for [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium is COc1ccc(/C=C/[C-]=[O+]/C)cc1.
What is the InChIKey of [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium?
The InChIKey is KDPBTKLYOALPFZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O2/c1-12-9-3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+.
What are the key properties of [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium?
[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium has a molecular weight of 176.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methoxyphenyl)prop-2-enylidene]-methyloxidanium is sourced from PubChem (CID 101057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).