N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide

C27H55NO2Si — CID 171051955

IUPACN-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)NC(C)=O
InChIInChI=1S/C27H55NO2Si/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26(25(10-2)28-24(3)29)30-31(7,8)27(4,5)6/h22-23,25-26H,9-21H2,1-8H3,(H,28,29)/b23-22+/t25-,26+/m0/s1
InChIKeyBMYYFJCGDYWATA-AMGHMTOGSA-N
MW453.83 g/mol
LogP8.55
Rot. Bonds18

About N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide

N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide (PubChem CID 171051955) has the molecular formula C27H55NO2Si and a molecular weight of 453.83 g/mol. Its IUPAC name is N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide
PubChem CID171051955
Molecular FormulaC27H55NO2Si
Molecular Weight453.83 g/mol
Exact Mass453.40
IUPAC NameN-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)NC(C)=O
InChIInChI=1S/C27H55NO2Si/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26(25(10-2)28-24(3)29)30-31(7,8)27(4,5)6/h22-23,25-26H,9-21H2,1-8H3,(H,28,29)/b23-22+/t25-,26+/m0/s1
InChIKeyBMYYFJCGDYWATA-AMGHMTOGSA-N
XLogP8.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide?
The IUPAC name of N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide (CID 171051955) is N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide.
What is the SMILES notation for N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide?
The canonical SMILES for N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)NC(C)=O.
What is the InChIKey of N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide?
The InChIKey is BMYYFJCGDYWATA-AMGHMTOGSA-N. The full InChI is InChI=1S/C27H55NO2Si/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26(25(10-2)28-24(3)29)30-31(7,8)27(4,5)6/h22-23,25-26H,9-21H2,1-8H3,(H,28,29)/b23-22+/t25-,26+/m0/s1.
What are the key properties of N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide?
N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide has a molecular weight of 453.83 g/mol, XLogP of 8.55, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynonadec-5-en-3-yl]acetamide is sourced from PubChem (CID 171051955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).