About 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate
2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate (PubChem CID 161373128) has the molecular formula C30H52O9
and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate.
Molecular Properties
| Compound Name | 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate |
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| PubChem CID | 161373128 |
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| Molecular Formula | C30H52O9 |
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| Molecular Weight | 556.74 g/mol |
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| Exact Mass | 556.36 |
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| IUPAC Name | 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate |
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| SMILES | COC1(C)CCC(C(C)(C)OC(=O)C(C)=O)CC1.COC1(C)CCC(C(C)(C)OC(=O)COCC(C)=O)CC1 |
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| InChI | InChI=1S/C16H28O5.C14H24O4/c1-12(17)10-20-11-14(18)21-15(2,3)13-6-8-16(4,19-5)9-7-13;1-10(15)12(16)18-13(2,3)11-6-8-14(4,17-5)9-7-11/h13H,6-11H2,1-5H3;11H,6-9H2,1-5H3 |
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| InChIKey | VQSOCESKOBBONO-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.74 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate?
The IUPAC name of 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate (CID 161373128) is 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate.
What is the SMILES notation for 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate?
The canonical SMILES for 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate is COC1(C)CCC(C(C)(C)OC(=O)C(C)=O)CC1.COC1(C)CCC(C(C)(C)OC(=O)COCC(C)=O)CC1.
What is the InChIKey of 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate?
The InChIKey is VQSOCESKOBBONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5.C14H24O4/c1-12(17)10-20-11-14(18)21-15(2,3)13-6-8-16(4,19-5)9-7-13;1-10(15)12(16)18-13(2,3)11-6-8-14(4,17-5)9-7-11/h13H,6-11H2,1-5H3;11H,6-9H2,1-5H3.
What are the key properties of 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate?
2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate has a molecular weight of 556.74 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-oxopropanoate;2-(4-methoxy-4-methylcyclohexyl)propan-2-yl 2-(2-oxopropoxy)acetate is sourced from PubChem (CID 161373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).