9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one

C53H110O19Si2 — CID 87655672

IUPAC9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one
SMILESCCCCCCCCC(CC)(C(=O)C(CC)(CCCCCCCC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C53H110O19Si2/c1-23-27-29-31-33-35-37-52(25-3,73(67-45(11)61-39(5)55-17,68-46(12)62-40(6)56-18)69-47(13)63-41(7)57-19)51(54)53(26-4,38-36-34-32-30-28-24-2)74(70-48(14)64-42(8)58-20,71-49(15)65-43(9)59-21)72-50(16)66-44(10)60-22/h39-50H,23-38H2,1-22H3
InChIKeyIUJWQZDIBWHXLE-UHFFFAOYSA-N
MW1107.62 g/mol
LogP12.46
Rot. Bonds50

About 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one

9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one (PubChem CID 87655672) has the molecular formula C53H110O19Si2 and a molecular weight of 1107.62 g/mol. Its IUPAC name is 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one.

Molecular Properties

Compound Name9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one
PubChem CID87655672
Molecular FormulaC53H110O19Si2
Molecular Weight1107.62 g/mol
Exact Mass1106.72
IUPAC Name9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one
SMILESCCCCCCCCC(CC)(C(=O)C(CC)(CCCCCCCC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C53H110O19Si2/c1-23-27-29-31-33-35-37-52(25-3,73(67-45(11)61-39(5)55-17,68-46(12)62-40(6)56-18)69-47(13)63-41(7)57-19)51(54)53(26-4,38-36-34-32-30-28-24-2)74(70-48(14)64-42(8)58-20,71-49(15)65-43(9)59-21)72-50(16)66-44(10)60-22/h39-50H,23-38H2,1-22H3
InChIKeyIUJWQZDIBWHXLE-UHFFFAOYSA-N
XLogP12.46
TPSA183.21 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.62
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,7-diethyl-5,7-bis(trimethoxysilyl)undecan-6-one
CID 87595221
3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]decanal
CID 87812958
9,11-dimethyl-9,11-bis(trimethoxysilyl)nonadecan-10-one
CID 87595580
1-methoxyethyl hexadecanoate
CID 20514386
3-ethyl-2-methylnonan-3-ol
CID 65146597
2-(1-methoxyethoxy)dodecane
CID 121368896
1,1,2,2-tetramethoxyoctane
CID 15697911
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
3-acetyloxyundecan-3-yl acetate
CID 138404207
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
methyl 2-propan-2-yl-2-silyldecanoate
CID 174849374

Frequently Asked Questions

What is the IUPAC name of 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one?
The IUPAC name of 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one (CID 87655672) is 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one.
What is the SMILES notation for 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one?
The canonical SMILES for 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one is CCCCCCCCC(CC)(C(=O)C(CC)(CCCCCCCC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC)[Si](OC(C)OC(C)OC)(OC(C)OC(C)OC)OC(C)OC(C)OC.
What is the InChIKey of 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one?
The InChIKey is IUJWQZDIBWHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H110O19Si2/c1-23-27-29-31-33-35-37-52(25-3,73(67-45(11)61-39(5)55-17,68-46(12)62-40(6)56-18)69-47(13)63-41(7)57-19)51(54)53(26-4,38-36-34-32-30-28-24-2)74(70-48(14)64-42(8)58-20,71-49(15)65-43(9)59-21)72-50(16)66-44(10)60-22/h39-50H,23-38H2,1-22H3.
What are the key properties of 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one?
9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one has a molecular weight of 1107.62 g/mol, XLogP of 12.46, 50 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diethyl-9,11-bis[tris[1-(1-methoxyethoxy)ethoxy]silyl]nonadecan-10-one is sourced from PubChem (CID 87655672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).