1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

C70H127NO8Si — CID 159690019

IUPAC1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)OC
InChIInChI=1S/C45H89NO6.C25H38O2Si/c1-5-8-11-14-19-25-32-42(33-26-20-15-12-9-6-2)52-45(49)36-29-22-17-24-31-38-46(39-40-47)37-30-23-16-21-28-35-44(48)51-41-43(50-4)34-27-18-13-10-7-3;1-5-6-7-8-11-16-22(26)21-27-28(25(2,3)4,23-17-12-9-13-18-23)24-19-14-10-15-20-24/h42-43,47H,5-41H2,1-4H3;9-10,12-15,17-20,22,26H,5-8,11,16,21H2,1-4H3
InChIKeyMWHDZPZJSDDOAO-UHFFFAOYSA-N
MW1138.87 g/mol
LogP17.58
Rot. Bonds53

About 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate

1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 159690019) has the molecular formula C70H127NO8Si and a molecular weight of 1138.87 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID159690019
Molecular FormulaC70H127NO8Si
Molecular Weight1138.87 g/mol
Exact Mass1137.93
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)OC
InChIInChI=1S/C45H89NO6.C25H38O2Si/c1-5-8-11-14-19-25-32-42(33-26-20-15-12-9-6-2)52-45(49)36-29-22-17-24-31-38-46(39-40-47)37-30-23-16-21-28-35-44(48)51-41-43(50-4)34-27-18-13-10-7-3;1-5-6-7-8-11-16-22(26)21-27-28(25(2,3)4,23-17-12-9-13-18-23)24-19-14-10-15-20-24/h42-43,47H,5-41H2,1-4H3;9-10,12-15,17-20,22,26H,5-8,11,16,21H2,1-4H3
InChIKeyMWHDZPZJSDDOAO-UHFFFAOYSA-N
XLogP17.58
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.87
LogP ≤ 517.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate (CID 159690019) is 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCC(O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)OC.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is MWHDZPZJSDDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO6.C25H38O2Si/c1-5-8-11-14-19-25-32-42(33-26-20-15-12-9-6-2)52-45(49)36-29-22-17-24-31-38-46(39-40-47)37-30-23-16-21-28-35-44(48)51-41-43(50-4)34-27-18-13-10-7-3;1-5-6-7-8-11-16-22(26)21-27-28(25(2,3)4,23-17-12-9-13-18-23)24-19-14-10-15-20-24/h42-43,47H,5-41H2,1-4H3;9-10,12-15,17-20,22,26H,5-8,11,16,21H2,1-4H3.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate?
1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 1138.87 g/mol, XLogP of 17.58, 53 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxynonan-2-ol;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 159690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).