About 6-methylhept-1-yne
6-methylhept-1-yne (PubChem CID 529268) has the molecular formula C8H14
and a molecular weight of 110.20 g/mol. Its IUPAC name is 6-methylhept-1-yne.
Molecular Properties
| Compound Name | 6-methylhept-1-yne |
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| PubChem CID | 529268 |
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| Molecular Formula | C8H14 |
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| Molecular Weight | 110.20 g/mol |
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| Exact Mass | 110.11 |
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| IUPAC Name | 6-methylhept-1-yne |
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| SMILES | C#CCCCC(C)C |
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| InChI | InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h1,8H,5-7H2,2-3H3 |
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| InChIKey | CODOVMCZKJILBE-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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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 | 3 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 110.20 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-methylhept-1-yne?
The IUPAC name of 6-methylhept-1-yne (CID 529268) is 6-methylhept-1-yne.
What is the SMILES notation for 6-methylhept-1-yne?
The canonical SMILES for 6-methylhept-1-yne is C#CCCCC(C)C.
What is the InChIKey of 6-methylhept-1-yne?
The InChIKey is CODOVMCZKJILBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h1,8H,5-7H2,2-3H3.
What are the key properties of 6-methylhept-1-yne?
6-methylhept-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-1-yne is sourced from PubChem (CID 529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).