About dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate
dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate (PubChem CID 10972414) has the molecular formula C25H42O5Si
and a molecular weight of 450.69 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate.
Molecular Properties
| Compound Name | dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate |
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| PubChem CID | 10972414 |
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| Molecular Formula | C25H42O5Si |
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| Molecular Weight | 450.69 g/mol |
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| Exact Mass | 450.28 |
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| IUPAC Name | dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate |
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| SMILES | CC#CCC(C/C=C/[C@@H]1C[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC |
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| InChI | InChI=1S/C25H42O5Si/c1-10-11-14-25(23(26)28-8,24(27)29-9)15-12-13-21-16-22(21)17-30-31(18(2)3,19(4)5)20(6)7/h12-13,18-22H,14-17H2,1-9H3/b13-12+/t21-,22-/m1/s1 |
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| InChIKey | NNRHZNWZMBCBFB-ITWZMISCSA-N |
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| XLogP | 5.51 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 450.69 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate (CID 10972414) is dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate is CC#CCC(C/C=C/[C@@H]1C[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate?
The InChIKey is NNRHZNWZMBCBFB-ITWZMISCSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-10-11-14-25(23(26)28-8,24(27)29-9)15-12-13-21-16-22(21)17-30-31(18(2)3,19(4)5)20(6)7/h12-13,18-22H,14-17H2,1-9H3/b13-12+/t21-,22-/m1/s1.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate has a molecular weight of 450.69 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2S)-2-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 10972414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).