[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

C12H17O3+ — CID 135047510

IUPAC[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCOC(=O)C(C)(C)C1=C/C(=[O+]/C)C=CC1
InChIInChI=1S/C12H17O3/c1-12(2,11(13)15-4)9-6-5-7-10(8-9)14-3/h5,7-8H,6H2,1-4H3/q+1
InChIKeyIXEHIXIYEREKHN-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.81
Rot. Bonds2

About [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (PubChem CID 135047510) has the molecular formula C12H17O3+ and a molecular weight of 209.26 g/mol. Its IUPAC name is [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
PubChem CID135047510
Molecular FormulaC12H17O3+
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCOC(=O)C(C)(C)C1=C/C(=[O+]/C)C=CC1
InChIInChI=1S/C12H17O3/c1-12(2,11(13)15-4)9-6-5-7-10(8-9)14-3/h5,7-8H,6H2,1-4H3/q+1
InChIKeyIXEHIXIYEREKHN-UHFFFAOYSA-N
XLogP1.81
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (CID 135047510) is [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is COC(=O)C(C)(C)C1=C/C(=[O+]/C)C=CC1.
What is the InChIKey of [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The InChIKey is IXEHIXIYEREKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3/c1-12(2,11(13)15-4)9-6-5-7-10(8-9)14-3/h5,7-8H,6H2,1-4H3/q+1.
What are the key properties of [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium has a molecular weight of 209.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 135047510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).