heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate

C65H106O7Si — CID 172523169

IUPACheptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOc1ccc(OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H106O7Si/c1-7-10-13-16-19-26-41-54-70-63(66)48-37-24-20-28-40-53-69-62-51-50-59(55-57(62)56-71-73(65(4,5)6,60-44-33-29-34-45-60)61-46-35-30-36-47-61)68-52-39-27-21-25-38-49-64(67)72-58(42-31-22-17-14-11-8-2)43-32-23-18-15-12-9-3/h29-30,33-36,44-47,50-51,55,58H,7-28,31-32,37-43,48-49,52-54,56H2,1-6H3
InChIKeyHGXKTGZHMHKZLQ-UHFFFAOYSA-N
MW1027.64 g/mol
LogP17.91
Rot. Bonds46

About heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate

heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate (PubChem CID 172523169) has the molecular formula C65H106O7Si and a molecular weight of 1027.64 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
PubChem CID172523169
Molecular FormulaC65H106O7Si
Molecular Weight1027.64 g/mol
Exact Mass1026.77
IUPAC Nameheptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCOc1ccc(OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H106O7Si/c1-7-10-13-16-19-26-41-54-70-63(66)48-37-24-20-28-40-53-69-62-51-50-59(55-57(62)56-71-73(65(4,5)6,60-44-33-29-34-45-60)61-46-35-30-36-47-61)68-52-39-27-21-25-38-49-64(67)72-58(42-31-22-17-14-11-8-2)43-32-23-18-15-12-9-3/h29-30,33-36,44-47,50-51,55,58H,7-28,31-32,37-43,48-49,52-54,56H2,1-6H3
InChIKeyHGXKTGZHMHKZLQ-UHFFFAOYSA-N
XLogP17.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.64
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate with MolForge

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Related Compounds

nonyl 8-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyphenoxy]octanoate
CID 172523173
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
[7-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]-12-decanoyloxy-1,13-bis(pentylsulfanyl)tridecan-2-yl] decanoate
CID 171487369
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175625268
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl] dodecanoate;tert-butyl-(iodomethyl)-diphenylsilane;[(3R)-1-[(2S)-2,3-dihydroxypropoxy]decan-3-yl] dodecanoate
CID 159145435
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate (CID 172523169) is heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate is CCCCCCCCCOC(=O)CCCCCCCOc1ccc(OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate?
The InChIKey is HGXKTGZHMHKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H106O7Si/c1-7-10-13-16-19-26-41-54-70-63(66)48-37-24-20-28-40-53-69-62-51-50-59(55-57(62)56-71-73(65(4,5)6,60-44-33-29-34-45-60)61-46-35-30-36-47-61)68-52-39-27-21-25-38-49-64(67)72-58(42-31-22-17-14-11-8-2)43-32-23-18-15-12-9-3/h29-30,33-36,44-47,50-51,55,58H,7-28,31-32,37-43,48-49,52-54,56H2,1-6H3.
What are the key properties of heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate?
heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate has a molecular weight of 1027.64 g/mol, XLogP of 17.91, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(8-nonoxy-8-oxooctoxy)phenoxy]octanoate is sourced from PubChem (CID 172523169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).