About acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate
acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate (PubChem CID 160700603) has the molecular formula C27H30Cl2O12
and a molecular weight of 617.43 g/mol. Its IUPAC name is acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate.
Molecular Properties
| Compound Name | acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate |
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| PubChem CID | 160700603 |
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| Molecular Formula | C27H30Cl2O12 |
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| Molecular Weight | 617.43 g/mol |
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| Exact Mass | 616.11 |
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| IUPAC Name | acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate |
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| SMILES | C1CC1.C1CCC1.CC(=O)OOC(C)=O.O=C(OOC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1.O=COOC=O |
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| InChI | InChI=1S/C14H8Cl2O4.C4H6O4.C4H8.C3H6.C2H2O4/c15-11-5-1-3-9(7-11)13(17)19-20-14(18)10-4-2-6-12(16)8-10;1-3(5)7-8-4(2)6;1-2-4-3-1;1-2-3-1;3-1-5-6-2-4/h1-8H;1-2H3;1-4H2;1-3H2;1-2H |
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| InChIKey | RQOJODDPTYIXCG-UHFFFAOYSA-N |
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| XLogP | 5.93 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 617.43 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate?
The IUPAC name of acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate (CID 160700603) is acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate.
What is the SMILES notation for acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate?
The canonical SMILES for acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate is C1CC1.C1CCC1.CC(=O)OOC(C)=O.O=C(OOC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1.O=COOC=O.
What is the InChIKey of acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate?
The InChIKey is RQOJODDPTYIXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4.C4H6O4.C4H8.C3H6.C2H2O4/c15-11-5-1-3-9(7-11)13(17)19-20-14(18)10-4-2-6-12(16)8-10;1-3(5)7-8-4(2)6;1-2-4-3-1;1-2-3-1;3-1-5-6-2-4/h1-8H;1-2H3;1-4H2;1-3H2;1-2H.
What are the key properties of acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate?
acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate has a molecular weight of 617.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate is sourced from PubChem (CID 160700603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).