About [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate
[3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate (PubChem CID 155392948) has the molecular formula C24H40O13
and a molecular weight of 536.57 g/mol. Its IUPAC name is [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate.
Molecular Properties
| Compound Name | [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate |
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| PubChem CID | 155392948 |
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| Molecular Formula | C24H40O13 |
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| Molecular Weight | 536.57 g/mol |
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| Exact Mass | 536.25 |
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| IUPAC Name | [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate |
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| SMILES | COC(=O)OC(C)(C)CCOC(C)C(=O)OCC(=O)COC(=O)C(C)(C)OCCC(C)(C)OC(=O)OC |
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| InChI | InChI=1S/C24H40O13/c1-16(32-12-10-22(2,3)36-20(28)30-8)18(26)33-14-17(25)15-34-19(27)24(6,7)35-13-11-23(4,5)37-21(29)31-9/h16H,10-15H2,1-9H3 |
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| InChIKey | BVXWZHACBQZXSY-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 159.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.57 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate?
The IUPAC name of [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate (CID 155392948) is [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate.
What is the SMILES notation for [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate?
The canonical SMILES for [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate is COC(=O)OC(C)(C)CCOC(C)C(=O)OCC(=O)COC(=O)C(C)(C)OCCC(C)(C)OC(=O)OC.
What is the InChIKey of [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate?
The InChIKey is BVXWZHACBQZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O13/c1-16(32-12-10-22(2,3)36-20(28)30-8)18(26)33-14-17(25)15-34-19(27)24(6,7)35-13-11-23(4,5)37-21(29)31-9/h16H,10-15H2,1-9H3.
What are the key properties of [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate?
[3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate has a molecular weight of 536.57 g/mol, XLogP of 2.75, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-methoxycarbonyloxy-3-methylbutoxy)propanoyloxy]-2-oxopropyl] 2-(3-methoxycarbonyloxy-3-methylbutoxy)-2-methylpropanoate is sourced from PubChem (CID 155392948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).