About 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane (PubChem CID 87427655) has the molecular formula C31H40O6
and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane.
Molecular Properties
| Compound Name | 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane |
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| PubChem CID | 87427655 |
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| Molecular Formula | C31H40O6 |
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| Molecular Weight | 508.66 g/mol |
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| Exact Mass | 508.28 |
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| IUPAC Name | 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane |
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| SMILES | Cc1cc(C2=CCC(c3ccc(OC(C)OCC4OC4C)cc3)CC2)ccc1OC(C)OCC1OC1C |
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| InChI | InChI=1S/C31H40O6/c1-19-16-27(12-15-29(19)37-23(5)33-18-31-21(3)35-31)26-8-6-24(7-9-26)25-10-13-28(14-11-25)36-22(4)32-17-30-20(2)34-30/h8,10-16,20-24,30-31H,6-7,9,17-18H2,1-5H3 |
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| InChIKey | ZMCUPBUGBVKYMI-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 61.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.66 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane?
The IUPAC name of 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane (CID 87427655) is 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane.
What is the SMILES notation for 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane?
The canonical SMILES for 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane is Cc1cc(C2=CCC(c3ccc(OC(C)OCC4OC4C)cc3)CC2)ccc1OC(C)OCC1OC1C.
What is the InChIKey of 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane?
The InChIKey is ZMCUPBUGBVKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-19-16-27(12-15-29(19)37-23(5)33-18-31-21(3)35-31)26-8-6-24(7-9-26)25-10-13-28(14-11-25)36-22(4)32-17-30-20(2)34-30/h8,10-16,20-24,30-31H,6-7,9,17-18H2,1-5H3.
What are the key properties of 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane?
2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 508.66 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87427655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).