[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate

C48H89NO4SSi — CID 150615480

IUPAC[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[Si](C)(CCCCCCCCCCSC#N)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H89NO4SSi/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-47(50)52-55(3,45-41-37-33-29-28-32-36-40-44-54-46-49)53-48(51)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/b20-18-,21-19-
InChIKeyIUUFZDNWKIJBNY-AUYXYSRISA-N
MW804.40 g/mol
LogP16.55
Rot. Bonds43

About [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate

[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate (PubChem CID 150615480) has the molecular formula C48H89NO4SSi and a molecular weight of 804.40 g/mol. Its IUPAC name is [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
PubChem CID150615480
Molecular FormulaC48H89NO4SSi
Molecular Weight804.40 g/mol
Exact Mass803.63
IUPAC Name[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[Si](C)(CCCCCCCCCCSC#N)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H89NO4SSi/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-47(50)52-55(3,45-41-37-33-29-28-32-36-40-44-54-46-49)53-48(51)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/b20-18-,21-19-
InChIKeyIUUFZDNWKIJBNY-AUYXYSRISA-N
XLogP16.55
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.40
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

methanethioic S-acid;(methyl-nonyl-octadecanoyloxysilyl) octadecanoate
CID 175034063
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208
[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
CID 151253081
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate?
The IUPAC name of [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate (CID 150615480) is [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate?
The canonical SMILES for [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[Si](C)(CCCCCCCCCCSC#N)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate?
The InChIKey is IUUFZDNWKIJBNY-AUYXYSRISA-N. The full InChI is InChI=1S/C48H89NO4SSi/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-47(50)52-55(3,45-41-37-33-29-28-32-36-40-44-54-46-49)53-48(51)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3/b20-18-,21-19-.
What are the key properties of [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate?
[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate has a molecular weight of 804.40 g/mol, XLogP of 16.55, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 150615480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).