About hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate
hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 133065427) has the molecular formula C68H128O4
and a molecular weight of 1009.77 g/mol. Its IUPAC name is hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate.
Molecular Properties
| Compound Name | hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate |
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| PubChem CID | 133065427 |
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| Molecular Formula | C68H128O4 |
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| Molecular Weight | 1009.77 g/mol |
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| Exact Mass | 1008.98 |
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| IUPAC Name | hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate |
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| SMILES | CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC |
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| InChI | InChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3 |
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| InChIKey | IVSJVQWAEPLPNK-UHFFFAOYSA-N |
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| XLogP | 23.03 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 57 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1009.77 |
| LogP ≤ 5 | 23.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The IUPAC name of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate (CID 133065427) is hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate.
What is the SMILES notation for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The canonical SMILES for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CC1C(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC)C=CC(CCCCCC)C1CCCCCC.
What is the InChIKey of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
The InChIKey is IVSJVQWAEPLPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H128O4/c1-5-9-13-17-19-21-23-25-27-29-31-36-43-51-61-71-67(69)57-49-41-35-33-34-40-48-56-66-64(60-59-63(53-45-15-11-7-3)65(66)55-47-16-12-8-4)54-46-39-38-42-50-58-68(70)72-62-52-44-37-32-30-28-26-24-22-20-18-14-10-6-2/h48,56,59-60,63-66H,5-47,49-55,57-58,61-62H2,1-4H3.
What are the key properties of hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate?
hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 1009.77 g/mol, XLogP of 23.03, 57 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 10-[2-(8-hexadecoxy-8-oxooctyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 133065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).