About [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide
[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide (PubChem CID 11025106) has the molecular formula C18H30BrNO2
and a molecular weight of 372.35 g/mol. Its IUPAC name is [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide.
Molecular Properties
| Compound Name | [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide |
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| PubChem CID | 11025106 |
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| Molecular Formula | C18H30BrNO2 |
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| Molecular Weight | 372.35 g/mol |
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| Exact Mass | 371.15 |
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| IUPAC Name | [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide |
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| SMILES | C=CC(=C)CCC(C(=C)C)[N+](C)(C)C/C=C(\C)C(=O)OC.[Br-] |
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| InChI | InChI=1S/C18H30NO2.BrH/c1-9-15(4)10-11-17(14(2)3)19(6,7)13-12-16(5)18(20)21-8;/h9,12,17H,1-2,4,10-11,13H2,3,5-8H3;1H/q+1;/p-1/b16-12+; |
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| InChIKey | GJZLPRUOFJYQDR-CLNHMMGSSA-M |
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| XLogP | 0.65 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 372.35 |
| LogP ≤ 5 | 0.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide?
The IUPAC name of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide (CID 11025106) is [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide.
What is the SMILES notation for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide?
The canonical SMILES for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide is C=CC(=C)CCC(C(=C)C)[N+](C)(C)C/C=C(\C)C(=O)OC.[Br-].
What is the InChIKey of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide?
The InChIKey is GJZLPRUOFJYQDR-CLNHMMGSSA-M. The full InChI is InChI=1S/C18H30NO2.BrH/c1-9-15(4)10-11-17(14(2)3)19(6,7)13-12-16(5)18(20)21-8;/h9,12,17H,1-2,4,10-11,13H2,3,5-8H3;1H/q+1;/p-1/b16-12+;.
What are the key properties of [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide?
[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide has a molecular weight of 372.35 g/mol, XLogP of 0.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium bromide is sourced from PubChem (CID 11025106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).