About 1,1,5-trimethyl-2H-naphthalene
1,1,5-trimethyl-2H-naphthalene (PubChem CID 91722674) has the molecular formula C13H16
and a molecular weight of 172.27 g/mol. Its IUPAC name is 1,1,5-trimethyl-2H-naphthalene.
Molecular Properties
| Compound Name | 1,1,5-trimethyl-2H-naphthalene |
|---|
| PubChem CID | 91722674 |
|---|
| Molecular Formula | C13H16 |
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| Molecular Weight | 172.27 g/mol |
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| Exact Mass | 172.13 |
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| IUPAC Name | 1,1,5-trimethyl-2H-naphthalene |
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| SMILES | Cc1cccc2c1C=CCC2(C)C |
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| InChI | InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3 |
|---|
| InChIKey | HUXNLKAQKLGSAF-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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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 | |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 172.27 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of 1,1,5-trimethyl-2H-naphthalene?
The IUPAC name of 1,1,5-trimethyl-2H-naphthalene (CID 91722674) is 1,1,5-trimethyl-2H-naphthalene.
What is the SMILES notation for 1,1,5-trimethyl-2H-naphthalene?
The canonical SMILES for 1,1,5-trimethyl-2H-naphthalene is Cc1cccc2c1C=CCC2(C)C.
What is the InChIKey of 1,1,5-trimethyl-2H-naphthalene?
The InChIKey is HUXNLKAQKLGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3.
What are the key properties of 1,1,5-trimethyl-2H-naphthalene?
1,1,5-trimethyl-2H-naphthalene has a molecular weight of 172.27 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethyl-2H-naphthalene is sourced from PubChem (CID 91722674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).