About 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate
2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate (PubChem CID 88969765) has the molecular formula C25H40O10
and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate.
Molecular Properties
| Compound Name | 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate |
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| PubChem CID | 88969765 |
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| Molecular Formula | C25H40O10 |
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| Molecular Weight | 500.59 g/mol |
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| Exact Mass | 500.26 |
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| IUPAC Name | 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate |
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| SMILES | C=C(C)C(=O)OCCOC(=O)OC(C)(C)CCC(C)(C)OC(=O)OCCOC(=O)C(=C)CCCC |
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| InChI | InChI=1S/C25H40O10/c1-9-10-11-19(4)21(27)31-15-17-33-23(29)35-25(7,8)13-12-24(5,6)34-22(28)32-16-14-30-20(26)18(2)3/h2,4,9-17H2,1,3,5-8H3 |
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| InChIKey | AQNQKXIMGXZLBP-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.59 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate?
The IUPAC name of 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate (CID 88969765) is 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate.
What is the SMILES notation for 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate?
The canonical SMILES for 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate is C=C(C)C(=O)OCCOC(=O)OC(C)(C)CCC(C)(C)OC(=O)OCCOC(=O)C(=C)CCCC.
What is the InChIKey of 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate?
The InChIKey is AQNQKXIMGXZLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O10/c1-9-10-11-19(4)21(27)31-15-17-33-23(29)35-25(7,8)13-12-24(5,6)34-22(28)32-16-14-30-20(26)18(2)3/h2,4,9-17H2,1,3,5-8H3.
What are the key properties of 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate?
2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate has a molecular weight of 500.59 g/mol, XLogP of 5.04, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]hexan-2-yl]oxycarbonyloxyethyl 2-methylidenehexanoate is sourced from PubChem (CID 88969765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).