About 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (PubChem CID 163803485) has the molecular formula C25H30O8
and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.
Molecular Properties
| Compound Name | 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate |
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| PubChem CID | 163803485 |
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| Molecular Formula | C25H30O8 |
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| Molecular Weight | 458.51 g/mol |
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| Exact Mass | 458.19 |
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| IUPAC Name | 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate |
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| SMILES | C=CC(=O)OCCOC(=O)c1ccccc1C(=O)OCC(O)COC(C(=C)C)=C1CCCC1 |
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| InChI | InChI=1S/C25H30O8/c1-4-22(27)30-13-14-31-24(28)20-11-7-8-12-21(20)25(29)33-16-19(26)15-32-23(17(2)3)18-9-5-6-10-18/h4,7-8,11-12,19,26H,1-2,5-6,9-10,13-16H2,3H3 |
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| InChIKey | NGZJECSTIJERAC-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 108.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.51 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate (CID 163803485) is 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is C=CC(=O)OCCOC(=O)c1ccccc1C(=O)OCC(O)COC(C(=C)C)=C1CCCC1.
What is the InChIKey of 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
The InChIKey is NGZJECSTIJERAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c1-4-22(27)30-13-14-31-24(28)20-11-7-8-12-21(20)25(29)33-16-19(26)15-32-23(17(2)3)18-9-5-6-10-18/h4,7-8,11-12,19,26H,1-2,5-6,9-10,13-16H2,3H3.
What are the key properties of 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate?
2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 163803485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).