About [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate (PubChem CID 123552475) has the molecular formula C37H52O9
and a molecular weight of 640.81 g/mol. Its IUPAC name is [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate |
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| PubChem CID | 123552475 |
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| Molecular Formula | C37H52O9 |
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| Molecular Weight | 640.81 g/mol |
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| Exact Mass | 640.36 |
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| IUPAC Name | [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate |
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| SMILES | C=CC(=O)OCC1CCC(COC(=O)C=Cc2ccc(OC(=O)C3CCC(OCCCCCOCC4(C)COC4)CC3)cc2)CC1 |
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| InChI | InChI=1S/C37H52O9/c1-3-34(38)44-23-29-7-9-30(10-8-29)24-45-35(39)20-13-28-11-16-33(17-12-28)46-36(40)31-14-18-32(19-15-31)43-22-6-4-5-21-41-25-37(2)26-42-27-37/h3,11-13,16-17,20,29-32H,1,4-10,14-15,18-19,21-27H2,2H3 |
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| InChIKey | UTAIVFJXEFOHNZ-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 106.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.81 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate (CID 123552475) is [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate is C=CC(=O)OCC1CCC(COC(=O)C=Cc2ccc(OC(=O)C3CCC(OCCCCCOCC4(C)COC4)CC3)cc2)CC1.
What is the InChIKey of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
The InChIKey is UTAIVFJXEFOHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O9/c1-3-34(38)44-23-29-7-9-30(10-8-29)24-45-35(39)20-13-28-11-16-33(17-12-28)46-36(40)31-14-18-32(19-15-31)43-22-6-4-5-21-41-25-37(2)26-42-27-37/h3,11-13,16-17,20,29-32H,1,4-10,14-15,18-19,21-27H2,2H3.
What are the key properties of [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate?
[4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 6.48, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 123552475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).