About [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate
[2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate (PubChem CID 54478536) has the molecular formula C46H84O6S
and a molecular weight of 765.24 g/mol. Its IUPAC name is [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate.
Molecular Properties
| Compound Name | [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate |
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| PubChem CID | 54478536 |
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| Molecular Formula | C46H84O6S |
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| Molecular Weight | 765.24 g/mol |
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| Exact Mass | 764.60 |
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| IUPAC Name | [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate |
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| SMILES | CC(C)(C)OC(=O)CCSCC(COC(=O)CCCCCCCCCCCC1CCCCC1)OC(=O)CCCCCCCCCCCC1CCCCC1 |
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| InChI | InChI=1S/C46H84O6S/c1-46(2,3)52-45(49)36-37-53-39-42(51-44(48)35-27-17-13-9-5-7-11-15-21-29-41-32-24-19-25-33-41)38-50-43(47)34-26-16-12-8-4-6-10-14-20-28-40-30-22-18-23-31-40/h40-42H,4-39H2,1-3H3 |
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| InChIKey | XNIGZIDBSNYUEP-UHFFFAOYSA-N |
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| XLogP | 13.65 |
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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 | 32 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 765.24 |
| LogP ≤ 5 | 13.65 |
| 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-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate?
The IUPAC name of [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate (CID 54478536) is [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate.
What is the SMILES notation for [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate?
The canonical SMILES for [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate is CC(C)(C)OC(=O)CCSCC(COC(=O)CCCCCCCCCCCC1CCCCC1)OC(=O)CCCCCCCCCCCC1CCCCC1.
What is the InChIKey of [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate?
The InChIKey is XNIGZIDBSNYUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84O6S/c1-46(2,3)52-45(49)36-37-53-39-42(51-44(48)35-27-17-13-9-5-7-11-15-21-29-41-32-24-19-25-33-41)38-50-43(47)34-26-16-12-8-4-6-10-14-20-28-40-30-22-18-23-31-40/h40-42H,4-39H2,1-3H3.
What are the key properties of [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate?
[2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate has a molecular weight of 765.24 g/mol, XLogP of 13.65, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12-cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate is sourced from PubChem (CID 54478536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).