About cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane
cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane (PubChem CID 162269187) has the molecular formula C39H88
and a molecular weight of 557.13 g/mol. Its IUPAC name is cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane.
Molecular Properties
| Compound Name | cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane |
|---|
| PubChem CID | 162269187 |
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| Molecular Formula | C39H88 |
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| Molecular Weight | 557.13 g/mol |
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| Exact Mass | 556.69 |
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| IUPAC Name | cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane |
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| SMILES | C.C.C.C.C.CC.CC.CC.CC#CC(C)C.CC(C)C.CC(C)c1ccccc1.CC1CCC(C(C)C)C1 |
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| InChI | InChI=1S/C9H18.C9H12.C6H10.C4H10.3C2H6.5CH4/c1-7(2)9-5-4-8(3)6-9;1-8(2)9-6-4-3-5-7-9;1-4-5-6(2)3;1-4(2)3;3*1-2;;;;;/h7-9H,4-6H2,1-3H3;3-8H,1-2H3;6H,1-3H3;4H,1-3H3;3*1-2H3;5*1H4 |
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| InChIKey | ORBCPBVUAOTYAL-UHFFFAOYSA-N |
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| XLogP | 15.48 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.13 |
| LogP ≤ 5 | 15.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane?
The IUPAC name of cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane (CID 162269187) is cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane.
What is the SMILES notation for cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane?
The canonical SMILES for cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane is C.C.C.C.C.CC.CC.CC.CC#CC(C)C.CC(C)C.CC(C)c1ccccc1.CC1CCC(C(C)C)C1.
What is the InChIKey of cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane?
The InChIKey is ORBCPBVUAOTYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C9H12.C6H10.C4H10.3C2H6.5CH4/c1-7(2)9-5-4-8(3)6-9;1-8(2)9-6-4-3-5-7-9;1-4-5-6(2)3;1-4(2)3;3*1-2;;;;;/h7-9H,4-6H2,1-3H3;3-8H,1-2H3;6H,1-3H3;4H,1-3H3;3*1-2H3;5*1H4.
What are the key properties of cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane?
cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane has a molecular weight of 557.13 g/mol, XLogP of 15.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;4-methylpent-2-yne;2-methylpropane;1-methyl-3-propan-2-ylcyclopentane is sourced from PubChem (CID 162269187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).