About [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate (PubChem CID 98527111) has the molecular formula C20H38Cl4O8P2
and a molecular weight of 610.28 g/mol. Its IUPAC name is [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate.
Molecular Properties
| Compound Name | [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate |
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| PubChem CID | 98527111 |
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| Molecular Formula | C20H38Cl4O8P2 |
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| Molecular Weight | 610.28 g/mol |
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| Exact Mass | 608.08 |
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| IUPAC Name | [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate |
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| SMILES | CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)O/C(C)=C(\C)OP(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC |
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| InChI | InChI=1S/C20H38Cl4O8P2/c1-7-17(21)11-27-33(25,28-12-18(22)8-2)31-15(5)16(6)32-34(26,29-13-19(23)9-3)30-14-20(24)10-4/h17-20H,7-14H2,1-6H3/b16-15+/t17-,18-,19-,20+,34?/m1/s1 |
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| InChIKey | LIYOQJAPSXULFY-NBCONFIWSA-N |
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| XLogP | 8.62 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.28 |
| LogP ≤ 5 | 8.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The IUPAC name of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate (CID 98527111) is [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate.
What is the SMILES notation for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The canonical SMILES for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate is CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)O/C(C)=C(\C)OP(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC.
What is the InChIKey of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
The InChIKey is LIYOQJAPSXULFY-NBCONFIWSA-N. The full InChI is InChI=1S/C20H38Cl4O8P2/c1-7-17(21)11-27-33(25,28-12-18(22)8-2)31-15(5)16(6)32-34(26,29-13-19(23)9-3)30-14-20(24)10-4/h17-20H,7-14H2,1-6H3/b16-15+/t17-,18-,19-,20+,34?/m1/s1.
What are the key properties of [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate?
[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate has a molecular weight of 610.28 g/mol, XLogP of 8.62, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate is sourced from PubChem (CID 98527111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).