About [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate (PubChem CID 162930434) has the molecular formula C26H38O8
and a molecular weight of 478.58 g/mol. Its IUPAC name is [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate.
Molecular Properties
| Compound Name | [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate |
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| PubChem CID | 162930434 |
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| Molecular Formula | C26H38O8 |
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| Molecular Weight | 478.58 g/mol |
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| Exact Mass | 478.26 |
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| IUPAC Name | [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate |
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| SMILES | CC=C(C)C(=O)OC(C=C(C)C)CC(C)C1C(OC(C)=O)C=C(C)C(OC(C)=O)C1OC(C)=O |
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| InChI | InChI=1S/C26H38O8/c1-10-15(4)26(30)34-21(11-14(2)3)12-16(5)23-22(31-18(7)27)13-17(6)24(32-19(8)28)25(23)33-20(9)29/h10-11,13,16,21-25H,12H2,1-9H3 |
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| InChIKey | HIOQBMNUCHNSHW-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.58 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate (CID 162930434) is [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C=C(C)C)CC(C)C1C(OC(C)=O)C=C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
The InChIKey is HIOQBMNUCHNSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-10-15(4)26(30)34-21(11-14(2)3)12-16(5)23-22(31-18(7)27)13-17(6)24(32-19(8)28)25(23)33-20(9)29/h10-11,13,16,21-25H,12H2,1-9H3.
What are the key properties of [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate?
[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate has a molecular weight of 478.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162930434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).