About methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate
methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate (PubChem CID 161165200) has the molecular formula C44H78O6
and a molecular weight of 703.10 g/mol. Its IUPAC name is methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate.
Molecular Properties
| Compound Name | methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate |
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| PubChem CID | 161165200 |
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| Molecular Formula | C44H78O6 |
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| Molecular Weight | 703.10 g/mol |
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| Exact Mass | 702.58 |
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| IUPAC Name | methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate |
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| SMILES | CCCCCCC(CC1C=CC1CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCC1C=CC1CCCCCCCC(=O)OC |
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| InChI | InChI=1S/C23H40O4.C21H38O2/c1-4-5-6-11-14-22(27-19(2)24)18-21-17-16-20(21)13-10-8-7-9-12-15-23(25)26-3;1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h16-17,20-22H,4-15,18H2,1-3H3;17-20H,3-16H2,1-2H3 |
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| InChIKey | UQKYJHVTTSAMHH-UHFFFAOYSA-N |
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| XLogP | 12.43 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 703.10 |
| LogP ≤ 5 | 12.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The IUPAC name of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate (CID 161165200) is methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate.
What is the SMILES notation for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The canonical SMILES for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate is CCCCCCC(CC1C=CC1CCCCCCCC(=O)OC)OC(C)=O.CCCCCCCCC1C=CC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
The InChIKey is UQKYJHVTTSAMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4.C21H38O2/c1-4-5-6-11-14-22(27-19(2)24)18-21-17-16-20(21)13-10-8-7-9-12-15-23(25)26-3;1-3-4-5-6-8-11-14-19-17-18-20(19)15-12-9-7-10-13-16-21(22)23-2/h16-17,20-22H,4-15,18H2,1-3H3;17-20H,3-16H2,1-2H3.
What are the key properties of methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate?
methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate has a molecular weight of 703.10 g/mol, XLogP of 12.43, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(2-acetyloxyoctyl)cyclobut-2-en-1-yl]octanoate;methyl 8-(4-octylcyclobut-2-en-1-yl)octanoate is sourced from PubChem (CID 161165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).