About methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate
methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate (PubChem CID 173305322) has the molecular formula C56H94O16
and a molecular weight of 1023.35 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate.
Molecular Properties
| Compound Name | methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate |
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| PubChem CID | 173305322 |
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| Molecular Formula | C56H94O16 |
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| Molecular Weight | 1023.35 g/mol |
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| Exact Mass | 1022.65 |
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| IUPAC Name | methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate |
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| SMILES | CC(C)OC(=O)CC(OC(C)C)C1CC1.COC(=O)C=C(C(=CC1CC1)C(=O)OC(C)C)C1CC1.COC(=O)CC(OC(C)C)C1CC1.COC(=O)CC(OC)C1CC1.COC(CC(=O)OC(C)C)C1CC1 |
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| InChI | InChI=1S/C16H22O4.C12H22O3.2C10H18O3.C8H14O3/c1-10(2)20-16(18)14(8-11-4-5-11)13(12-6-7-12)9-15(17)19-3;1-8(2)14-11(10-5-6-10)7-12(13)15-9(3)4;1-7(2)13-9(8-4-5-8)6-10(11)12-3;1-7(2)13-10(11)6-9(12-3)8-4-5-8;1-10-7(6-3-4-6)5-8(9)11-2/h8-12H,4-7H2,1-3H3;8-11H,5-7H2,1-4H3;2*7-9H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3 |
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| InChIKey | BTSZIBYQOVTVCP-UHFFFAOYSA-N |
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| XLogP | 9.80 |
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| TPSA | 194.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1023.35 |
| LogP ≤ 5 | 9.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Analyze methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate?
The IUPAC name of methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate (CID 173305322) is methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate is CC(C)OC(=O)CC(OC(C)C)C1CC1.COC(=O)C=C(C(=CC1CC1)C(=O)OC(C)C)C1CC1.COC(=O)CC(OC(C)C)C1CC1.COC(=O)CC(OC)C1CC1.COC(CC(=O)OC(C)C)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate?
The InChIKey is BTSZIBYQOVTVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C12H22O3.2C10H18O3.C8H14O3/c1-10(2)20-16(18)14(8-11-4-5-11)13(12-6-7-12)9-15(17)19-3;1-8(2)14-11(10-5-6-10)7-12(13)15-9(3)4;1-7(2)13-9(8-4-5-8)6-10(11)12-3;1-7(2)13-10(11)6-9(12-3)8-4-5-8;1-10-7(6-3-4-6)5-8(9)11-2/h8-12H,4-7H2,1-3H3;8-11H,5-7H2,1-4H3;2*7-9H,4-6H2,1-3H3;6-7H,3-5H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate?
methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate has a molecular weight of 1023.35 g/mol, XLogP of 9.80, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-methoxypropanoate;methyl 3-cyclopropyl-3-propan-2-yloxypropanoate;1-O-methyl 5-O-propan-2-yl 3-cyclopropyl-4-(cyclopropylmethylidene)pent-2-enedioate;propan-2-yl 3-cyclopropyl-3-methoxypropanoate;propan-2-yl 3-cyclopropyl-3-propan-2-yloxypropanoate is sourced from PubChem (CID 173305322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).