About diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (PubChem CID 12966271) has the molecular formula C26H44O5Si
and a molecular weight of 464.72 g/mol. Its IUPAC name is diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.
Molecular Properties
| Compound Name | diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate |
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| PubChem CID | 12966271 |
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| Molecular Formula | C26H44O5Si |
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| Molecular Weight | 464.72 g/mol |
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| Exact Mass | 464.30 |
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| IUPAC Name | diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate |
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| SMILES | C#CCC(C(=O)OCC)(C(=O)OCC)C1CCCC(O[Si](C(C)C)(C(C)C)C(C)C)=C1C |
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| InChI | InChI=1S/C26H44O5Si/c1-11-17-26(24(27)29-12-2,25(28)30-13-3)22-15-14-16-23(21(22)10)31-32(18(4)5,19(6)7)20(8)9/h1,18-20,22H,12-17H2,2-10H3 |
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| InChIKey | YVGLDEMLFLYWSY-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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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 | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.72 |
| LogP ≤ 5 | 6.39 |
| 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': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (CID 12966271) is diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OCC)(C(=O)OCC)C1CCCC(O[Si](C(C)C)(C(C)C)C(C)C)=C1C.
What is the InChIKey of diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The InChIKey is YVGLDEMLFLYWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-11-17-26(24(27)29-12-2,25(28)30-13-3)22-15-14-16-23(21(22)10)31-32(18(4)5,19(6)7)20(8)9/h1,18-20,22H,12-17H2,2-10H3.
What are the key properties of diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate has a molecular weight of 464.72 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 12966271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).