C153H216O45 — CID 159876098
5-(4-hydroxybutyl)furan-2-carbaldehyde;2-[5-(4-hydroxybutyl)furan-2-yl]acetaldehyde;4-[5-(4-hydroxybutyl)furan-2-yl]butanal;5-(2-hydroxyethyl)furan-2-carbaldehyde;2-[5-(2-hydroxyethyl)furan-2-yl]acetaldehyde;5-(6-hydroxyhexyl)furan-2-carbaldehyde;2-[5-(6-hydroxyhexyl)furan-2-yl]acetaldehyde;6-[5-(6-hydroxyhexyl)furan-2-yl]hexanal;5-(hydroxymethyl)furan-2-carbaldehyde;5-(5-hydroxypentyl)furan-2-carbaldehyde;2-[5-(5-hydroxypentyl)furan-2-yl]acetaldehyde;5-[5-(5-hydroxypentyl)furan-2-yl]pentanal;5-(3-hydroxypropyl)furan-2-carbaldehyde;2-[5-(3-hydroxypropyl)furan-2-yl]acetaldehyde;3-[5-(3-hydroxypropyl)furan-2-yl]propanal (PubChem CID 159876098) has the molecular formula C153H216O45 and a molecular weight of 2775.37 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)furan-2-carbaldehyde;2-[5-(4-hydroxybutyl)furan-2-yl]acetaldehyde;4-[5-(4-hydroxybutyl)furan-2-yl]butanal;5-(2-hydroxyethyl)furan-2-carbaldehyde;2-[5-(2-hydroxyethyl)furan-2-yl]acetaldehyde;5-(6-hydroxyhexyl)furan-2-carbaldehyde;2-[5-(6-hydroxyhexyl)furan-2-yl]acetaldehyde;6-[5-(6-hydroxyhexyl)furan-2-yl]hexanal;5-(hydroxymethyl)furan-2-carbaldehyde;5-(5-hydroxypentyl)furan-2-carbaldehyde;2-[5-(5-hydroxypentyl)furan-2-yl]acetaldehyde;5-[5-(5-hydroxypentyl)furan-2-yl]pentanal;5-(3-hydroxypropyl)furan-2-carbaldehyde;2-[5-(3-hydroxypropyl)furan-2-yl]acetaldehyde;3-[5-(3-hydroxypropyl)furan-2-yl]propanal.
| Compound Name | 5-(4-hydroxybutyl)furan-2-carbaldehyde;2-[5-(4-hydroxybutyl)furan-2-yl]acetaldehyde;4-[5-(4-hydroxybutyl)furan-2-yl]butanal;5-(2-hydroxyethyl)furan-2-carbaldehyde;2-[5-(2-hydroxyethyl)furan-2-yl]acetaldehyde;5-(6-hydroxyhexyl)furan-2-carbaldehyde;2-[5-(6-hydroxyhexyl)furan-2-yl]acetaldehyde;6-[5-(6-hydroxyhexyl)furan-2-yl]hexanal;5-(hydroxymethyl)furan-2-carbaldehyde;5-(5-hydroxypentyl)furan-2-carbaldehyde;2-[5-(5-hydroxypentyl)furan-2-yl]acetaldehyde;5-[5-(5-hydroxypentyl)furan-2-yl]pentanal;5-(3-hydroxypropyl)furan-2-carbaldehyde;2-[5-(3-hydroxypropyl)furan-2-yl]acetaldehyde;3-[5-(3-hydroxypropyl)furan-2-yl]propanal |
|---|---|
| PubChem CID | 159876098 |
| Molecular Formula | C153H216O45 |
| Molecular Weight | 2775.37 g/mol |
| Exact Mass | 2773.46 |
| IUPAC Name | 5-(4-hydroxybutyl)furan-2-carbaldehyde;2-[5-(4-hydroxybutyl)furan-2-yl]acetaldehyde;4-[5-(4-hydroxybutyl)furan-2-yl]butanal;5-(2-hydroxyethyl)furan-2-carbaldehyde;2-[5-(2-hydroxyethyl)furan-2-yl]acetaldehyde;5-(6-hydroxyhexyl)furan-2-carbaldehyde;2-[5-(6-hydroxyhexyl)furan-2-yl]acetaldehyde;6-[5-(6-hydroxyhexyl)furan-2-yl]hexanal;5-(hydroxymethyl)furan-2-carbaldehyde;5-(5-hydroxypentyl)furan-2-carbaldehyde;2-[5-(5-hydroxypentyl)furan-2-yl]acetaldehyde;5-[5-(5-hydroxypentyl)furan-2-yl]pentanal;5-(3-hydroxypropyl)furan-2-carbaldehyde;2-[5-(3-hydroxypropyl)furan-2-yl]acetaldehyde;3-[5-(3-hydroxypropyl)furan-2-yl]propanal |
| SMILES | O=CCCCCCc1ccc(CCCCCCO)o1.O=CCCCCc1ccc(CCCCCO)o1.O=CCCCc1ccc(CCCCO)o1.O=CCCc1ccc(CCCO)o1.O=CCc1ccc(CCCCCCO)o1.O=CCc1ccc(CCCCCO)o1.O=CCc1ccc(CCCCO)o1.O=CCc1ccc(CCCO)o1.O=CCc1ccc(CCO)o1.O=Cc1ccc(CCCCCCO)o1.O=Cc1ccc(CCCCCO)o1.O=Cc1ccc(CCCCO)o1.O=Cc1ccc(CCCO)o1.O=Cc1ccc(CCO)o1.O=Cc1ccc(CO)o1 |
| InChI | InChI=1S/C16H26O3.C14H22O3.2C12H18O3.2C11H16O3.3C10H14O3.2C9H12O3.2C8H10O3.C7H8O3.C6H6O3/c17-13-7-3-1-5-9-15-11-12-16(19-15)10-6-2-4-8-14-18;15-11-5-1-3-7-13-9-10-14(17-13)8-4-2-6-12-16;13-9-3-1-5-11-7-8-12(15-11)6-2-4-10-14;13-9-4-2-1-3-5-11-6-7-12(15-11)8-10-14;12-8-3-1-2-4-10-5-6-11(14-10)7-9-13;12-8-4-2-1-3-5-10-6-7-11(9-13)14-10;11-7-1-3-9-5-6-10(13-9)4-2-8-12;11-7-2-1-3-9-4-5-10(13-9)6-8-12;11-7-3-1-2-4-9-5-6-10(8-12)13-9;10-6-1-2-8-3-4-9(12-8)5-7-11;10-6-2-1-3-8-4-5-9(7-11)12-8;9-5-3-7-1-2-8(11-7)4-6-10;9-5-1-2-7-3-4-8(6-10)11-7;8-4-3-6-1-2-7(5-9)10-6;7-3-5-1-2-6(4-8)9-5/h11-13,18H,1-10,14H2;9-11,16H,1-8,12H2;7-9,14H,1-6,10H2;6-7,10,13H,1-5,8-9H2;5-6,9,12H,1-4,7-8H2;6-7,9,12H,1-5,8H2;5-7,12H,1-4,8H2;4-5,8,11H,1-3,6-7H2;5-6,8,11H,1-4,7H2;3-4,7,10H,1-2,5-6H2;4-5,7,10H,1-3,6H2;1-2,5,10H,3-4,6H2;3-4,6,9H,1-2,5H2;1-2,5,8H,3-4H2;1-3,8H,4H2 |
| InChIKey | NSXRIRZCNBMMMA-UHFFFAOYSA-N |
| XLogP | 24.33 |
| TPSA | 756.60 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 93 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2775.37 |
| LogP ≤ 5 | 24.33 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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