About (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid
(E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid (PubChem CID 90376554) has the molecular formula C28H35NO10
and a molecular weight of 545.59 g/mol. Its IUPAC name is (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid.
Molecular Properties
| Compound Name | (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid |
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| PubChem CID | 90376554 |
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| Molecular Formula | C28H35NO10 |
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| Molecular Weight | 545.59 g/mol |
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| Exact Mass | 545.23 |
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| IUPAC Name | (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid |
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| SMILES | C=C(C)C1CCC(C)=CC1c1c(O)cc(C(C)(C)C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)/C=C/C(=O)O |
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| InChI | InChI=1S/C28H35NO10/c1-17(2)20-9-8-18(3)14-21(20)26-22(30)15-19(16-23(26)39-25(33)11-10-24(31)32)28(4,5)27(34)37-12-6-7-13-38-29(35)36/h10-11,14-16,20-21,30H,1,6-9,12-13H2,2-5H3,(H,31,32)/b11-10+ |
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| InChIKey | MFZHNAFYGLXUJK-ZHACJKMWSA-N |
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| XLogP | 4.76 |
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| TPSA | 162.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.59 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid (CID 90376554) is (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid is C=C(C)C1CCC(C)=CC1c1c(O)cc(C(C)(C)C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid?
The InChIKey is MFZHNAFYGLXUJK-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H35NO10/c1-17(2)20-9-8-18(3)14-21(20)26-22(30)15-19(16-23(26)39-25(33)11-10-24(31)32)28(4,5)27(34)37-12-6-7-13-38-29(35)36/h10-11,14-16,20-21,30H,1,6-9,12-13H2,2-5H3,(H,31,32)/b11-10+.
What are the key properties of (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 545.59 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 90376554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).