About [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid
[(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid (PubChem CID 67861328) has the molecular formula C33H40O6
and a molecular weight of 532.68 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid.
Molecular Properties
| Compound Name | [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid |
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| PubChem CID | 67861328 |
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| Molecular Formula | C33H40O6 |
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| Molecular Weight | 532.68 g/mol |
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| Exact Mass | 532.28 |
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| IUPAC Name | [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid |
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| SMILES | CC(=O)O[C@@H](C)Cc1c(C)ccc(-c2ccc(C)cc2)c1C[C@H](C)OC(C)=O.Cc1ccc(C(=O)O)c(C)c1 |
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| InChI | InChI=1S/C24H30O4.C9H10O2/c1-15-7-10-21(11-8-15)22-12-9-16(2)23(13-17(3)27-19(5)25)24(22)14-18(4)28-20(6)26;1-6-3-4-8(9(10)11)7(2)5-6/h7-12,17-18H,13-14H2,1-6H3;3-5H,1-2H3,(H,10,11)/t17-,18-;/m0./s1 |
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| InChIKey | CQMJMOBDKUHUSM-APTPAJQOSA-N |
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| XLogP | 6.96 |
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| TPSA | 89.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.68 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid?
The IUPAC name of [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid (CID 67861328) is [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid.
What is the SMILES notation for [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid?
The canonical SMILES for [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid is CC(=O)O[C@@H](C)Cc1c(C)ccc(-c2ccc(C)cc2)c1C[C@H](C)OC(C)=O.Cc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid?
The InChIKey is CQMJMOBDKUHUSM-APTPAJQOSA-N. The full InChI is InChI=1S/C24H30O4.C9H10O2/c1-15-7-10-21(11-8-15)22-12-9-16(2)23(13-17(3)27-19(5)25)24(22)14-18(4)28-20(6)26;1-6-3-4-8(9(10)11)7(2)5-6/h7-12,17-18H,13-14H2,1-6H3;3-5H,1-2H3,(H,10,11)/t17-,18-;/m0./s1.
What are the key properties of [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid?
[(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid has a molecular weight of 532.68 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-2-acetyloxypropyl]-6-methyl-3-(4-methylphenyl)phenyl]propan-2-yl] acetate;2,4-dimethylbenzoic acid is sourced from PubChem (CID 67861328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).