About (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
(Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 88609019) has the molecular formula C22H32O9
and a molecular weight of 440.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate |
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| PubChem CID | 88609019 |
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| Molecular Formula | C22H32O9 |
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| Molecular Weight | 440.49 g/mol |
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| Exact Mass | 440.20 |
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| IUPAC Name | (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC1(C(C)C)CC1C.C=C(C)C(=O)OCC1CO1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C11H18O2.C7H10O3.C4H4O4/c1-7(2)10(12)13-11(8(3)4)6-9(11)5;1-5(2)7(8)10-4-6-3-9-6;5-3(6)1-2-4(7)8/h8-9H,1,6H2,2-5H3;6H,1,3-4H2,2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1- |
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| InChIKey | VILDBAVLMPYLDR-KSBRXOFISA-N |
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| XLogP | 2.76 |
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| TPSA | 139.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 440.49 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 88609019) is (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)CC1C.C=C(C)C(=O)OCC1CO1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is VILDBAVLMPYLDR-KSBRXOFISA-N. The full InChI is InChI=1S/C11H18O2.C7H10O3.C4H4O4/c1-7(2)10(12)13-11(8(3)4)6-9(11)5;1-5(2)7(8)10-4-6-3-9-6;5-3(6)1-2-4(7)8/h8-9H,1,6H2,2-5H3;6H,1,3-4H2,2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
(Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 440.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88609019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).