About [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate
[2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate (PubChem CID 10532956) has the molecular formula C43H82O6S
and a molecular weight of 727.19 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate.
Molecular Properties
| Compound Name | [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate |
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| PubChem CID | 10532956 |
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| Molecular Formula | C43H82O6S |
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| Molecular Weight | 727.19 g/mol |
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| Exact Mass | 726.58 |
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| IUPAC Name | [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C43H82O6S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-35-39(37-50-36-38(3)42(46)49-43(4,5)6)48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3 |
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| InChIKey | QKLJNLNUMSDNME-UHFFFAOYSA-N |
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| XLogP | 13.11 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 36 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 727.19 |
| LogP ≤ 5 | 13.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate (CID 10532956) is [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?
The InChIKey is QKLJNLNUMSDNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O6S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)47-35-39(37-50-36-38(3)42(46)49-43(4,5)6)48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3.
What are the key properties of [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate?
[2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate has a molecular weight of 727.19 g/mol, XLogP of 13.11, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] hexadecanoate is sourced from PubChem (CID 10532956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).