[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate

C50H99NO7Si2 — CID 171814618

IUPAC[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCC(CN(CCCCO)CC(CCCCCC(=O)OC/C=C\CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H99NO7Si2/c1-13-15-17-19-21-23-33-41-55-47(53)37-29-25-27-35-45(57-59(9,10)49(3,4)5)43-51(39-31-32-40-52)44-46(58-60(11,12)50(6,7)8)36-28-26-30-38-48(54)56-42-34-24-22-20-18-16-14-2/h23-24,33-34,45-46,52H,13-22,25-32,35-44H2,1-12H3/b33-23-,34-24-
InChIKeyGXMWECPYZOZXMC-DQWRGTGXSA-N
MW882.51 g/mol
LogP13.88
Rot. Bonds38

About [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate

[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate (PubChem CID 171814618) has the molecular formula C50H99NO7Si2 and a molecular weight of 882.51 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
PubChem CID171814618
Molecular FormulaC50H99NO7Si2
Molecular Weight882.51 g/mol
Exact Mass881.70
IUPAC Name[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCC(CN(CCCCO)CC(CCCCCC(=O)OC/C=C\CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H99NO7Si2/c1-13-15-17-19-21-23-33-41-55-47(53)37-29-25-27-35-45(57-59(9,10)49(3,4)5)43-51(39-31-32-40-52)44-46(58-60(11,12)50(6,7)8)36-28-26-30-38-48(54)56-42-34-24-22-20-18-16-14-2/h23-24,33-34,45-46,52H,13-22,25-32,35-44H2,1-12H3/b33-23-,34-24-
InChIKeyGXMWECPYZOZXMC-DQWRGTGXSA-N
XLogP13.88
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.51
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate with MolForge

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Related Compounds

[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
CID 172557022
[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[4-(methylamino)butyl]amino]heptyl] 2-octyldecanoate
CID 171814510
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]amino]heptyl] 2-octyldecanoate
CID 171814727
[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[2-[[2-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]amino]butyl-methylamino]-2-oxoethyl]-methylamino]acetyl]-methylamino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate
CID 171814699
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
oct-2-enyl hexadecanoate
CID 154498237

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate (CID 171814618) is [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCC(CN(CCCCO)CC(CCCCCC(=O)OC/C=C\CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
The InChIKey is GXMWECPYZOZXMC-DQWRGTGXSA-N. The full InChI is InChI=1S/C50H99NO7Si2/c1-13-15-17-19-21-23-33-41-55-47(53)37-29-25-27-35-45(57-59(9,10)49(3,4)5)43-51(39-31-32-40-52)44-46(58-60(11,12)50(6,7)8)36-28-26-30-38-48(54)56-42-34-24-22-20-18-16-14-2/h23-24,33-34,45-46,52H,13-22,25-32,35-44H2,1-12H3/b33-23-,34-24-.
What are the key properties of [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate?
[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate has a molecular weight of 882.51 g/mol, XLogP of 13.88, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate is sourced from PubChem (CID 171814618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).