benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate

C21H32O3Si — CID 134950653

IUPACbenzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate
SMILESCCC#CC[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3Si/c1-7-8-10-15-19(24-25(5,6)21(2,3)4)16-20(22)23-17-18-13-11-9-12-14-18/h9,11-14,19H,7,15-17H2,1-6H3/t19-/m0/s1
InChIKeyITVYTPOKFXYMQG-IBGZPJMESA-N
MW360.57 g/mol
LogP5.31
Rot. Bonds7

About benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate

benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate (PubChem CID 134950653) has the molecular formula C21H32O3Si and a molecular weight of 360.57 g/mol. Its IUPAC name is benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate
PubChem CID134950653
Molecular FormulaC21H32O3Si
Molecular Weight360.57 g/mol
Exact Mass360.21
IUPAC Namebenzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate
SMILESCCC#CC[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O3Si/c1-7-8-10-15-19(24-25(5,6)21(2,3)4)16-20(22)23-17-18-13-11-9-12-14-18/h9,11-14,19H,7,15-17H2,1-6H3/t19-/m0/s1
InChIKeyITVYTPOKFXYMQG-IBGZPJMESA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate?
The IUPAC name of benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate (CID 134950653) is benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate.
What is the SMILES notation for benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate?
The canonical SMILES for benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate is CCC#CC[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate?
The InChIKey is ITVYTPOKFXYMQG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32O3Si/c1-7-8-10-15-19(24-25(5,6)21(2,3)4)16-20(22)23-17-18-13-11-9-12-14-18/h9,11-14,19H,7,15-17H2,1-6H3/t19-/m0/s1.
What are the key properties of benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate?
benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate has a molecular weight of 360.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-ynoate is sourced from PubChem (CID 134950653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).