[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate

C46H89NO5SSi — CID 151253081

IUPAC[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[SiH](OCCCCCCCCCSC#N)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO5SSi/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-45(48)51-54(50-42-38-34-30-27-31-35-39-43-53-44-47)52-46(49)41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54H,3-43H2,1-2H3
InChIKeyNSTCBDKZUCPBRD-UHFFFAOYSA-N
MW796.37 g/mol
LogP15.27
Rot. Bonds45

About [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate

[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate (PubChem CID 151253081) has the molecular formula C46H89NO5SSi and a molecular weight of 796.37 g/mol. Its IUPAC name is [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate.

Molecular Properties

Compound Name[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
PubChem CID151253081
Molecular FormulaC46H89NO5SSi
Molecular Weight796.37 g/mol
Exact Mass795.62
IUPAC Name[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[SiH](OCCCCCCCCCSC#N)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO5SSi/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-45(48)51-54(50-42-38-34-30-27-31-35-39-43-53-44-47)52-46(49)41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54H,3-43H2,1-2H3
InChIKeyNSTCBDKZUCPBRD-UHFFFAOYSA-N
XLogP15.27
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.37
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-thiocyanatohexyl butanoate
CID 129069436
[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
CID 150615480
12-thiocyanatododecyl acetate
CID 129069437
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934
undecyl tetracosanoate
CID 170848168
heptacosyl dotriacontanoate
CID 168953331
icosyl tricosanoate
CID 168953067

Frequently Asked Questions

What is the IUPAC name of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?
The IUPAC name of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate (CID 151253081) is [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate.
What is the SMILES notation for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?
The canonical SMILES for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[SiH](OCCCCCCCCCSC#N)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?
The InChIKey is NSTCBDKZUCPBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO5SSi/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-45(48)51-54(50-42-38-34-30-27-31-35-39-43-53-44-47)52-46(49)41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54H,3-43H2,1-2H3.
What are the key properties of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?
[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate has a molecular weight of 796.37 g/mol, XLogP of 15.27, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate is sourced from PubChem (CID 151253081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).