About [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate
[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate (PubChem CID 58184062) has the molecular formula C35H44O3
and a molecular weight of 512.73 g/mol. Its IUPAC name is [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate.
Molecular Properties
| Compound Name | [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate |
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| PubChem CID | 58184062 |
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| Molecular Formula | C35H44O3 |
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| Molecular Weight | 512.73 g/mol |
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| Exact Mass | 512.33 |
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| IUPAC Name | [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate |
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| SMILES | CCC(O)(/C=C/c1ccc(C(CC)(CC)c2cc(C)c(-c3ccc(COC=O)cc3)c(C)c2)cc1C)CC |
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| InChI | InChI=1S/C35H44O3/c1-8-34(37,9-2)19-18-29-16-17-31(20-25(29)5)35(10-3,11-4)32-21-26(6)33(27(7)22-32)30-14-12-28(13-15-30)23-38-24-36/h12-22,24,37H,8-11,23H2,1-7H3/b19-18+ |
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| InChIKey | WCPMNNFHCVCMRH-VHEBQXMUSA-N |
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| XLogP | 8.62 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.73 |
| LogP ≤ 5 | 8.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate?
The IUPAC name of [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate (CID 58184062) is [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate.
What is the SMILES notation for [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate?
The canonical SMILES for [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2cc(C)c(-c3ccc(COC=O)cc3)c(C)c2)cc1C)CC.
What is the InChIKey of [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate?
The InChIKey is WCPMNNFHCVCMRH-VHEBQXMUSA-N. The full InChI is InChI=1S/C35H44O3/c1-8-34(37,9-2)19-18-29-16-17-31(20-25(29)5)35(10-3,11-4)32-21-26(6)33(27(7)22-32)30-14-12-28(13-15-30)23-38-24-36/h12-22,24,37H,8-11,23H2,1-7H3/b19-18+.
What are the key properties of [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate?
[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate has a molecular weight of 512.73 g/mol, XLogP of 8.62, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2,6-dimethylphenyl]phenyl]methyl formate is sourced from PubChem (CID 58184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).