About 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane
2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane (PubChem CID 142098773) has the molecular formula C33H50O4
and a molecular weight of 510.76 g/mol. Its IUPAC name is 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane.
Molecular Properties
| Compound Name | 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane |
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| PubChem CID | 142098773 |
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| Molecular Formula | C33H50O4 |
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| Molecular Weight | 510.76 g/mol |
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| Exact Mass | 510.37 |
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| IUPAC Name | 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane |
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| SMILES | C=C(C)C(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)cc2)cc1.CC |
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| InChI | InChI=1S/C31H44O4.C2H6/c1-22(2)27(32)31(10,11)33-21-20-29(6,7)35-26-18-14-24(15-19-26)30(8,9)23-12-16-25(17-13-23)34-28(3,4)5;1-2/h12-19H,1,20-21H2,2-11H3;1-2H3 |
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| InChIKey | LBBIZYCCJHGXJD-UHFFFAOYSA-N |
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| XLogP | 8.70 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 510.76 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane?
The IUPAC name of 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane (CID 142098773) is 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane.
What is the SMILES notation for 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane?
The canonical SMILES for 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane is C=C(C)C(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)cc2)cc1.CC.
What is the InChIKey of 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane?
The InChIKey is LBBIZYCCJHGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4.C2H6/c1-22(2)27(32)31(10,11)33-21-20-29(6,7)35-26-18-14-24(15-19-26)30(8,9)23-12-16-25(17-13-23)34-28(3,4)5;1-2/h12-19H,1,20-21H2,2-11H3;1-2H3.
What are the key properties of 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane?
2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane has a molecular weight of 510.76 g/mol, XLogP of 8.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane is sourced from PubChem (CID 142098773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).