[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium

C14H25O3+ — CID 134865677

IUPAC[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium
SMILESCC/[O+]=C1\OC(C)(CC(C)(C)C)CC1C(C)=O
InChIInChI=1S/C14H25O3/c1-7-16-12-11(10(2)15)8-14(6,17-12)9-13(3,4)5/h11H,7-9H2,1-6H3/q+1
InChIKeyMWIQOCNTZGYOIE-UHFFFAOYSA-N
MW241.35 g/mol
LogP2.89
Rot. Bonds3

About [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium

[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium (PubChem CID 134865677) has the molecular formula C14H25O3+ and a molecular weight of 241.35 g/mol. Its IUPAC name is [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium.

Molecular Properties

Compound Name[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium
PubChem CID134865677
Molecular FormulaC14H25O3+
Molecular Weight241.35 g/mol
Exact Mass241.18
IUPAC Name[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium
SMILESCC/[O+]=C1\OC(C)(CC(C)(C)C)CC1C(C)=O
InChIInChI=1S/C14H25O3/c1-7-16-12-11(10(2)15)8-14(6,17-12)9-13(3,4)5/h11H,7-9H2,1-6H3/q+1
InChIKeyMWIQOCNTZGYOIE-UHFFFAOYSA-N
XLogP2.89
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium?
The IUPAC name of [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium (CID 134865677) is [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium.
What is the SMILES notation for [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium?
The canonical SMILES for [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium is CC/[O+]=C1\OC(C)(CC(C)(C)C)CC1C(C)=O.
What is the InChIKey of [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium?
The InChIKey is MWIQOCNTZGYOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O3/c1-7-16-12-11(10(2)15)8-14(6,17-12)9-13(3,4)5/h11H,7-9H2,1-6H3/q+1.
What are the key properties of [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium?
[3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium has a molecular weight of 241.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium is sourced from PubChem (CID 134865677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).