1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one

C14H24N2O+2 — CID 4614602

IUPAC1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one
SMILESCC(C)=CCC12C[NH+]3CC[NH+](CC(C3)C1=O)C2
InChIInChI=1S/C14H22N2O/c1-11(2)3-4-14-9-15-5-6-16(10-14)8-12(7-15)13(14)17/h3,12H,4-10H2,1-2H3/p+2
InChIKeyUWFRUHNXTVTSAA-UHFFFAOYSA-P
MW236.36 g/mol
LogP-1.67
Rot. Bonds2

About 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one

1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one (PubChem CID 4614602) has the molecular formula C14H24N2O+2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one
PubChem CID4614602
Molecular FormulaC14H24N2O+2
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one
SMILESCC(C)=CCC12C[NH+]3CC[NH+](CC(C3)C1=O)C2
InChIInChI=1S/C14H22N2O/c1-11(2)3-4-14-9-15-5-6-16(10-14)8-12(7-15)13(14)17/h3,12H,4-10H2,1-2H3/p+2
InChIKeyUWFRUHNXTVTSAA-UHFFFAOYSA-P
XLogP-1.67
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7039196
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
CID 23731136
2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
CID 162813781
3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 11369428
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548
methyl (3R,4aR,6S)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155527004
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155543596
4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 70558886
(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
CID 11832758
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559
(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 154790726

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one?
The IUPAC name of 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one (CID 4614602) is 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one?
The canonical SMILES for 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one is CC(C)=CCC12C[NH+]3CC[NH+](CC(C3)C1=O)C2.
What is the InChIKey of 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one?
The InChIKey is UWFRUHNXTVTSAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H22N2O/c1-11(2)3-4-14-9-15-5-6-16(10-14)8-12(7-15)13(14)17/h3,12H,4-10H2,1-2H3/p+2.
What are the key properties of 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one?
1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one has a molecular weight of 236.36 g/mol, XLogP of -1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one is sourced from PubChem (CID 4614602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).