About 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid
3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid (PubChem CID 146972002) has the molecular formula C19H26O9
and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid.
Molecular Properties
| Compound Name | 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid |
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| PubChem CID | 146972002 |
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| Molecular Formula | C19H26O9 |
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| Molecular Weight | 398.41 g/mol |
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| Exact Mass | 398.16 |
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| IUPAC Name | 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid |
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| SMILES | C=C(C)C(=O)OCCOC(=O)OC1(C)C=C(CCC(=O)O)CC(C)(C(=O)O)C1 |
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| InChI | InChI=1S/C19H26O9/c1-12(2)15(22)26-7-8-27-17(25)28-19(4)10-13(5-6-14(20)21)9-18(3,11-19)16(23)24/h10H,1,5-9,11H2,2-4H3,(H,20,21)(H,23,24) |
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| InChIKey | AMPKZIJUVFZKIK-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 136.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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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 | 398.41 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid (CID 146972002) is 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)OC1(C)C=C(CCC(=O)O)CC(C)(C(=O)O)C1.
What is the InChIKey of 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AMPKZIJUVFZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O9/c1-12(2)15(22)26-7-8-27-17(25)28-19(4)10-13(5-6-14(20)21)9-18(3,11-19)16(23)24/h10H,1,5-9,11H2,2-4H3,(H,20,21)(H,23,24).
What are the key properties of 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid?
3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-1,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 146972002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).