About cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate
cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate (PubChem CID 19853938) has the molecular formula C40H52O6
and a molecular weight of 628.85 g/mol. Its IUPAC name is cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate.
Molecular Properties
| Compound Name | cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate |
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| PubChem CID | 19853938 |
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| Molecular Formula | C40H52O6 |
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| Molecular Weight | 628.85 g/mol |
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| Exact Mass | 628.38 |
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| IUPAC Name | cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate |
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| SMILES | CC(C)(CCCC(=O)OC1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(=O)OC3CCCCC3)ccc1C2=O |
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| InChI | InChI=1S/C40H52O6/c1-39(2,23-11-17-35(41)45-29-13-7-5-8-14-29)27-19-21-31-33(25-27)38(44)34-26-28(20-22-32(34)37(31)43)40(3,4)24-12-18-36(42)46-30-15-9-6-10-16-30/h19-22,25-26,29-30H,5-18,23-24H2,1-4H3 |
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| InChIKey | JPOZGVJOOQHULT-UHFFFAOYSA-N |
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| XLogP | 9.11 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.85 |
| LogP ≤ 5 | 9.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The IUPAC name of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate (CID 19853938) is cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate.
What is the SMILES notation for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The canonical SMILES for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate is CC(C)(CCCC(=O)OC1CCCCC1)c1ccc2c(c1)C(=O)c1cc(C(C)(C)CCCC(=O)OC3CCCCC3)ccc1C2=O.
What is the InChIKey of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
The InChIKey is JPOZGVJOOQHULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O6/c1-39(2,23-11-17-35(41)45-29-13-7-5-8-14-29)27-19-21-31-33(25-27)38(44)34-26-28(20-22-32(34)37(31)43)40(3,4)24-12-18-36(42)46-30-15-9-6-10-16-30/h19-22,25-26,29-30H,5-18,23-24H2,1-4H3.
What are the key properties of cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate?
cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate has a molecular weight of 628.85 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-[7-(6-cyclohexyloxy-2-methyl-6-oxohexan-2-yl)-9,10-dioxoanthracen-2-yl]-5-methylhexanoate is sourced from PubChem (CID 19853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).