C211H310O49 — CID 157442201
4-methoxybutyl 4-heptoxybenzoate;4-methoxybutyl 4-pentoxybenzoate;4-methoxybutyl 4-propoxybenzoate;2-methoxyethyl 4-heptoxybenzoate;2-methoxyethyl 4-pentoxybenzoate;2-methoxyethyl 4-propoxybenzoate;6-methoxyhexyl 4-heptoxybenzoate;6-methoxyhexyl 4-pentoxybenzoate;6-methoxyhexyl 4-propoxybenzoate;methyl 4-ethylbenzoate;methyl 4-heptoxybenzoate;methyl 4-methylbenzoate;methyl 4-pentoxybenzoate;methyl 4-propoxybenzoate (PubChem CID 157442201) has the molecular formula C211H310O49 and a molecular weight of 3630.75 g/mol. Its IUPAC name is 4-methoxybutyl 4-heptoxybenzoate;4-methoxybutyl 4-pentoxybenzoate;4-methoxybutyl 4-propoxybenzoate;2-methoxyethyl 4-heptoxybenzoate;2-methoxyethyl 4-pentoxybenzoate;2-methoxyethyl 4-propoxybenzoate;6-methoxyhexyl 4-heptoxybenzoate;6-methoxyhexyl 4-pentoxybenzoate;6-methoxyhexyl 4-propoxybenzoate;methyl 4-ethylbenzoate;methyl 4-heptoxybenzoate;methyl 4-methylbenzoate;methyl 4-pentoxybenzoate;methyl 4-propoxybenzoate.
| Compound Name | 4-methoxybutyl 4-heptoxybenzoate;4-methoxybutyl 4-pentoxybenzoate;4-methoxybutyl 4-propoxybenzoate;2-methoxyethyl 4-heptoxybenzoate;2-methoxyethyl 4-pentoxybenzoate;2-methoxyethyl 4-propoxybenzoate;6-methoxyhexyl 4-heptoxybenzoate;6-methoxyhexyl 4-pentoxybenzoate;6-methoxyhexyl 4-propoxybenzoate;methyl 4-ethylbenzoate;methyl 4-heptoxybenzoate;methyl 4-methylbenzoate;methyl 4-pentoxybenzoate;methyl 4-propoxybenzoate |
|---|---|
| PubChem CID | 157442201 |
| Molecular Formula | C211H310O49 |
| Molecular Weight | 3630.75 g/mol |
| Exact Mass | 3628.18 |
| IUPAC Name | 4-methoxybutyl 4-heptoxybenzoate;4-methoxybutyl 4-pentoxybenzoate;4-methoxybutyl 4-propoxybenzoate;2-methoxyethyl 4-heptoxybenzoate;2-methoxyethyl 4-pentoxybenzoate;2-methoxyethyl 4-propoxybenzoate;6-methoxyhexyl 4-heptoxybenzoate;6-methoxyhexyl 4-pentoxybenzoate;6-methoxyhexyl 4-propoxybenzoate;methyl 4-ethylbenzoate;methyl 4-heptoxybenzoate;methyl 4-methylbenzoate;methyl 4-pentoxybenzoate;methyl 4-propoxybenzoate |
| SMILES | CCCCCCCOc1ccc(C(=O)OC)cc1.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1.CCCCCCCOc1ccc(C(=O)OCCCCOC)cc1.CCCCCCCOc1ccc(C(=O)OCCOC)cc1.CCCCCOc1ccc(C(=O)OC)cc1.CCCCCOc1ccc(C(=O)OCCCCCCOC)cc1.CCCCCOc1ccc(C(=O)OCCCCOC)cc1.CCCCCOc1ccc(C(=O)OCCOC)cc1.CCCOc1ccc(C(=O)OC)cc1.CCCOc1ccc(C(=O)OCCCCCCOC)cc1.CCCOc1ccc(C(=O)OCCCCOC)cc1.CCCOc1ccc(C(=O)OCCOC)cc1.CCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C)cc1 |
| InChI | InChI=1S/C21H34O4.2C19H30O4.3C17H26O4.2C15H22O4.C15H22O3.C13H18O4.C13H18O3.C11H14O3.C10H12O2.C9H10O2/c1-3-4-5-6-10-17-24-20-14-12-19(13-15-20)21(22)25-18-11-8-7-9-16-23-2;1-3-4-7-15-22-18-12-10-17(11-13-18)19(20)23-16-9-6-5-8-14-21-2;1-3-4-5-6-7-15-22-18-12-10-17(11-13-18)19(20)23-16-9-8-14-21-2;1-3-12-20-16-10-8-15(9-11-16)17(18)21-14-7-5-4-6-13-19-2;1-3-4-5-13-20-16-10-8-15(9-11-16)17(18)21-14-7-6-12-19-2;1-3-4-5-6-7-12-20-16-10-8-15(9-11-16)17(18)21-14-13-19-2;1-3-10-18-14-8-6-13(7-9-14)15(16)19-12-5-4-11-17-2;1-3-4-5-10-18-14-8-6-13(7-9-14)15(16)19-12-11-17-2;1-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17-2;1-3-8-16-12-6-4-11(5-7-12)13(14)17-10-9-15-2;1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2;1-3-8-14-10-6-4-9(5-7-10)11(12)13-2;1-3-8-4-6-9(7-5-8)10(11)12-2;1-7-3-5-8(6-4-7)9(10)11-2/h12-15H,3-11,16-18H2,1-2H3;2*10-13H,3-9,14-16H2,1-2H3;3*8-11H,3-7,12-14H2,1-2H3;2*6-9H,3-5,10-12H2,1-2H3;8-11H,3-7,12H2,1-2H3;4-7H,3,8-10H2,1-2H3;6-9H,3-5,10H2,1-2H3;4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3 |
| InChIKey | BRUMJVXQCOJQBC-UHFFFAOYSA-N |
| XLogP | 47.49 |
| TPSA | 562.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 120 |
| Heavy Atoms | 260 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3630.75 |
| LogP ≤ 5 | 47.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|