About butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene
butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene (PubChem CID 70247478) has the molecular formula C37H69NO9
and a molecular weight of 671.96 g/mol. Its IUPAC name is butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene.
Molecular Properties
| Compound Name | butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene |
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| PubChem CID | 70247478 |
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| Molecular Formula | C37H69NO9 |
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| Molecular Weight | 671.96 g/mol |
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| Exact Mass | 671.50 |
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| IUPAC Name | butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene |
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| SMILES | C1CCOC1.CCC(C)=O.CCCCO.CCOC(C)=O.CN1CCCC1=O.COCC(C)O.Cc1ccccc1.O=C1CCCC1 |
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| InChI | InChI=1S/C7H8.C5H9NO.C5H8O.C4H10O2.C4H8O2.2C4H8O.C4H10O/c1-7-5-3-2-4-6-7;1-6-4-2-3-5(6)7;6-5-3-1-2-4-5;1-4(5)3-6-2;1-3-6-4(2)5;1-2-4-5-3-1;1-3-4(2)5;1-2-3-4-5/h2-6H,1H3;2-4H2,1H3;1-4H2;4-5H,3H2,1-2H3;3H2,1-2H3;1-4H2;3H2,1-2H3;5H,2-4H2,1H3 |
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| InChIKey | PPCQWPWMAAJSBS-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 139.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.96 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene?
The IUPAC name of butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene (CID 70247478) is butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene.
What is the SMILES notation for butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene?
The canonical SMILES for butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene is C1CCOC1.CCC(C)=O.CCCCO.CCOC(C)=O.CN1CCCC1=O.COCC(C)O.Cc1ccccc1.O=C1CCCC1.
What is the InChIKey of butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene?
The InChIKey is PPCQWPWMAAJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H9NO.C5H8O.C4H10O2.C4H8O2.2C4H8O.C4H10O/c1-7-5-3-2-4-6-7;1-6-4-2-3-5(6)7;6-5-3-1-2-4-5;1-4(5)3-6-2;1-3-6-4(2)5;1-2-4-5-3-1;1-3-4(2)5;1-2-3-4-5/h2-6H,1H3;2-4H2,1H3;1-4H2;4-5H,3H2,1-2H3;3H2,1-2H3;1-4H2;3H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene?
butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene has a molecular weight of 671.96 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;butan-2-one;cyclopentanone;ethyl acetate;1-methoxypropan-2-ol;1-methylpyrrolidin-2-one;oxolane;toluene is sourced from PubChem (CID 70247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).