About 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene (PubChem CID 67863522) has the molecular formula C50H78O3
and a molecular weight of 727.17 g/mol. Its IUPAC name is 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene.
Molecular Properties
| Compound Name | 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene |
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| PubChem CID | 67863522 |
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| Molecular Formula | C50H78O3 |
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| Molecular Weight | 727.17 g/mol |
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| Exact Mass | 726.60 |
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| IUPAC Name | 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene |
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| SMILES | CCCCCOc1ccc(C(=CCOCC=C(c2ccc(OCCCCC)cc2)C2CCC(CCCCC)CC2)C2CCC(CCCCC)CC2)cc1 |
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| InChI | InChI=1S/C50H78O3/c1-5-9-13-17-41-19-23-43(24-20-41)49(45-27-31-47(32-28-45)52-37-15-11-7-3)35-39-51-40-36-50(44-25-21-42(22-26-44)18-14-10-6-2)46-29-33-48(34-30-46)53-38-16-12-8-4/h27-36,41-44H,5-26,37-40H2,1-4H3 |
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| InChIKey | WRJMMODALODXSS-UHFFFAOYSA-N |
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| XLogP | 15.08 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.17 |
| LogP ≤ 5 | 15.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The IUPAC name of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene (CID 67863522) is 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene.
What is the SMILES notation for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The canonical SMILES for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene is CCCCCOc1ccc(C(=CCOCC=C(c2ccc(OCCCCC)cc2)C2CCC(CCCCC)CC2)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
The InChIKey is WRJMMODALODXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O3/c1-5-9-13-17-41-19-23-43(24-20-41)49(45-27-31-47(32-28-45)52-37-15-11-7-3)35-39-51-40-36-50(44-25-21-42(22-26-44)18-14-10-6-2)46-29-33-48(34-30-46)53-38-16-12-8-4/h27-36,41-44H,5-26,37-40H2,1-4H3.
What are the key properties of 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene?
1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene has a molecular weight of 727.17 g/mol, XLogP of 15.08, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene is sourced from PubChem (CID 67863522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).