About 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid
2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 23571864) has the molecular formula C29H42O13
and a molecular weight of 598.64 g/mol. Its IUPAC name is 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid |
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| PubChem CID | 23571864 |
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| Molecular Formula | C29H42O13 |
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| Molecular Weight | 598.64 g/mol |
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| Exact Mass | 598.26 |
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| IUPAC Name | 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid |
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| SMILES | O=C(O)C1CCCCC1C(=O)OCC(CO)(COC(=O)C1CCCCC1C(=O)O)COC(=O)C1CCCCC1C(=O)O |
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| InChI | InChI=1S/C29H42O13/c30-13-29(14-40-26(37)20-10-4-1-7-17(20)23(31)32,15-41-27(38)21-11-5-2-8-18(21)24(33)34)16-42-28(39)22-12-6-3-9-19(22)25(35)36/h17-22,30H,1-16H2,(H,31,32)(H,33,34)(H,35,36) |
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| InChIKey | PESZQZUUWULDQM-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 211.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.64 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid (CID 23571864) is 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)OCC(CO)(COC(=O)C1CCCCC1C(=O)O)COC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is PESZQZUUWULDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O13/c30-13-29(14-40-26(37)20-10-4-1-7-17(20)23(31)32,15-41-27(38)21-11-5-2-8-18(21)24(33)34)16-42-28(39)22-12-6-3-9-19(22)25(35)36/h17-22,30H,1-16H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid?
2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 598.64 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(2-carboxycyclohexanecarbonyl)oxymethyl]-3-hydroxypropoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23571864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).