About butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene
butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene (PubChem CID 143676360) has the molecular formula C35H58O
and a molecular weight of 494.85 g/mol. Its IUPAC name is butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene.
Molecular Properties
| Compound Name | butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene |
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| PubChem CID | 143676360 |
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| Molecular Formula | C35H58O |
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| Molecular Weight | 494.85 g/mol |
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| Exact Mass | 494.45 |
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| IUPAC Name | butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene |
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| SMILES | C=C(C)CC.C=C(C)Cc1ccc(C)cc1.CCC(C)C.CCCC.CCc1ccc(C(C)=O)cc1 |
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| InChI | InChI=1S/C11H14.C10H12O.C5H12.C5H10.C4H10/c1-9(2)8-11-6-4-10(3)5-7-11;1-3-9-4-6-10(7-5-9)8(2)11;2*1-4-5(2)3;1-3-4-2/h4-7H,1,8H2,2-3H3;4-7H,3H2,1-2H3;5H,4H2,1-3H3;2,4H2,1,3H3;3-4H2,1-2H3 |
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| InChIKey | LZQLLECRWMKXTQ-UHFFFAOYSA-N |
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| XLogP | 11.40 |
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| TPSA | 17.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 494.85 |
| LogP ≤ 5 | 11.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene?
The IUPAC name of butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene (CID 143676360) is butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene.
What is the SMILES notation for butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene?
The canonical SMILES for butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene is C=C(C)CC.C=C(C)Cc1ccc(C)cc1.CCC(C)C.CCCC.CCc1ccc(C(C)=O)cc1.
What is the InChIKey of butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene?
The InChIKey is LZQLLECRWMKXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C10H12O.C5H12.C5H10.C4H10/c1-9(2)8-11-6-4-10(3)5-7-11;1-3-9-4-6-10(7-5-9)8(2)11;2*1-4-5(2)3;1-3-4-2/h4-7H,1,8H2,2-3H3;4-7H,3H2,1-2H3;5H,4H2,1-3H3;2,4H2,1,3H3;3-4H2,1-2H3.
What are the key properties of butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene?
butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene has a molecular weight of 494.85 g/mol, XLogP of 11.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene is sourced from PubChem (CID 143676360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).