About (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one
(E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one (PubChem CID 101029085) has the molecular formula C25H52O3Si2
and a molecular weight of 456.86 g/mol. Its IUPAC name is (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one.
Molecular Properties
| Compound Name | (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one |
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| PubChem CID | 101029085 |
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| Molecular Formula | C25H52O3Si2 |
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| Molecular Weight | 456.86 g/mol |
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| Exact Mass | 456.35 |
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| IUPAC Name | (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one |
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| SMILES | CC(C)[Si](OCC/C=C/C(=O)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C |
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| InChI | InChI=1S/C25H52O3Si2/c1-18(2)29(19(3)4,20(5)6)27-17-15-14-16-25(26)24(13)28-30(21(7)8,22(9)10)23(11)12/h14,16,18-24H,15,17H2,1-13H3/b16-14+/t24-/m0/s1 |
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| InChIKey | BXJFXQGGQMMPGH-PCQKWUTHSA-N |
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| XLogP | 8.27 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 456.86 |
| LogP ≤ 5 | 8.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one?
The IUPAC name of (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one (CID 101029085) is (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one.
What is the SMILES notation for (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one?
The canonical SMILES for (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one is CC(C)[Si](OCC/C=C/C(=O)[C@H](C)O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one?
The InChIKey is BXJFXQGGQMMPGH-PCQKWUTHSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-18(2)29(19(3)4,20(5)6)27-17-15-14-16-25(26)24(13)28-30(21(7)8,22(9)10)23(11)12/h14,16,18-24H,15,17H2,1-13H3/b16-14+/t24-/m0/s1.
What are the key properties of (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one?
(E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one has a molecular weight of 456.86 g/mol, XLogP of 8.27, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2,7-bis[tri(propan-2-yl)silyloxy]hept-4-en-3-one is sourced from PubChem (CID 101029085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).