methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium

C12H17O2+ — CID 11051263

IUPACmethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILESC[O+]=C1C=CC(C)(CCC(C)=O)C=C1
InChIInChI=1S/C12H17O2/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12/h5-6,8-9H,4,7H2,1-3H3/q+1
InChIKeyDASGZKRMUNXWIB-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.22
Rot. Bonds3

About methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium

methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 11051263) has the molecular formula C12H17O2+ and a molecular weight of 193.27 g/mol. Its IUPAC name is methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Namemethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID11051263
Molecular FormulaC12H17O2+
Molecular Weight193.27 g/mol
Exact Mass193.12
IUPAC Namemethyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILESC[O+]=C1C=CC(C)(CCC(C)=O)C=C1
InChIInChI=1S/C12H17O2/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12/h5-6,8-9H,4,7H2,1-3H3/q+1
InChIKeyDASGZKRMUNXWIB-UHFFFAOYSA-N
XLogP2.22
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2,6-Di-t-butyl-p-benzoquinone
CID 12867
Delta-Damascone
CID 5365916
2,5-Di-tert-butylbenzoquinone
CID 17161
tert-Butyl-1,4-benzoquinone
CID 19211
3,5-Di-tert-butyl-1,2-benzoquinone
CID 76915
2-Cyclohexen-1-one, 4,4,6-trimethyl-
CID 114507
1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 42296
2-(3-Methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione
CID 24180642
2,5-Bis(1,1-dimethylpropyl)-2,5-cyclohexadiene-1,4-dione
CID 97456
2-Cyclohexen-1-one, 4,4-dimethyl-
CID 136839
2-Cyclohexenone, 5,5-dimethyl-
CID 138322
6,6-Dimethyl-2-cyclohexen-1-one
CID 11788302

Frequently Asked Questions

What is the IUPAC name of methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium (CID 11051263) is methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium is C[O+]=C1C=CC(C)(CCC(C)=O)C=C1.
What is the InChIKey of methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is DASGZKRMUNXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12/h5-6,8-9H,4,7H2,1-3H3/q+1.
What are the key properties of methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium?
methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 193.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 11051263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).