Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
C76H152N2O27P4 — CID 172981943
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
SMILESC/C(CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C)=N\OC(C)(C)C.CC(C)(C)CCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C
InChIInChI=1S/C21H41O7P.C20H39O7P.C18H37N2O7P.C17H35O6P/c1-19(2,3)14-10-12-16(22)11-9-13-17(23)18(24)21(7,8)15-27-29(25,26)28-20(4,5)6;1-18(2,3)13-12-15(21)10-9-11-16(22)17(23)20(7,8)14-26-28(24,25)27-19(4,5)6;1-13(20-26-16(2,3)4)10-11-19-15(22)14(21)18(8,9)12-25-28(23,24)27-17(5,6)7;1-15(2,3)11-9-10-13(18)14(19)17(7,8)12-22-24(20,21)23-16(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26);17,23H,9-14H2,1-8H3,(H,24,25);14,21H,10-12H2,1-9H3,(H,19,22)(H,23,24);14,19H,9-12H2,1-8H3,(H,20,21)/b;;20-13+;
InChIKeyQBQQVYDCDHDQIS-LEIOMPTGSA-N
MW1649.93 g/mol
LogP16.36
Rot. Bonds44
About Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate (PubChem CID 172981943) has the molecular formula C76H152N2O27P4 and a molecular weight of 1649.93 g/mol. Its IUPAC name is tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate.
Molecular Properties
| Compound Name | Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate |
|---|---|
| PubChem CID | 172981943 |
| Molecular Formula | C76H152N2O27P4 |
| Molecular Weight | 1649.93 g/mol |
| Exact Mass | 1648.95 |
| IUPAC Name | tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate |
| SMILES | C/C(CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C)=N\OC(C)(C)C.CC(C)(C)CCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C |
| InChI | InChI=1S/C21H41O7P.C20H39O7P.C18H37N2O7P.C17H35O6P/c1-19(2,3)14-10-12-16(22)11-9-13-17(23)18(24)21(7,8)15-27-29(25,26)28-20(4,5)6;1-18(2,3)13-12-15(21)10-9-11-16(22)17(23)20(7,8)14-26-28(24,25)27-19(4,5)6;1-13(20-26-16(2,3)4)10-11-19-15(22)14(21)18(8,9)12-25-28(23,24)27-17(5,6)7;1-15(2,3)11-9-10-13(18)14(19)17(7,8)12-22-24(20,21)23-16(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26);17,23H,9-14H2,1-8H3,(H,24,25);14,21H,10-12H2,1-9H3,(H,19,22)(H,23,24);14,19H,9-12H2,1-8H3,(H,20,21)/b;;20-13+; |
| InChIKey | QBQQVYDCDHDQIS-LEIOMPTGSA-N |
| XLogP | 16.36 |
| TPSA | 440.00 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1649.93 |
| LogP ≤ 5 | 16.36 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate?
The IUPAC name of Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate (CID 172981943) is tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate.
What is the SMILES notation for Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate?
The canonical SMILES for Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate is C/C(CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C)=N\OC(C)(C)C.CC(C)(C)CCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.CC(C)(C)CCCC(=O)CCCC(=O)C(O)C(C)(C)COP(=O)(O)OC(C)(C)C.
What is the InChIKey of Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate?
The InChIKey is QBQQVYDCDHDQIS-LEIOMPTGSA-N. The full InChI is InChI=1S/C21H41O7P.C20H39O7P.C18H37N2O7P.C17H35O6P/c1-19(2,3)14-10-12-16(22)11-9-13-17(23)18(24)21(7,8)15-27-29(25,26)28-20(4,5)6;1-18(2,3)13-12-15(21)10-9-11-16(22)17(23)20(7,8)14-26-28(24,25)27-19(4,5)6;1-13(20-26-16(2,3)4)10-11-19-15(22)14(21)18(8,9)12-25-28(23,24)27-17(5,6)7;1-15(2,3)11-9-10-13(18)14(19)17(7,8)12-22-24(20,21)23-16(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26);17,23H,9-14H2,1-8H3,(H,24,25);14,21H,10-12H2,1-9H3,(H,19,22)(H,23,24);14,19H,9-12H2,1-8H3,(H,20,21)/b;;20-13+;.
What are the key properties of Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate?
Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate has a molecular weight of 1649.93 g/mol, XLogP of 16.36, 44 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate is sourced from PubChem (CID 172981943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 172981943 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.