tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate

C19H40O3Si — CID 166448258

IUPACtert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate
SMILESCC(C[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-15(14-16(2)17(20)22-18(3,4)5)12-11-13-21-23(9,10)19(6,7)8/h15-16H,11-14H2,1-10H3/t15-,16?/m0/s1
InChIKeyXDRWQMOSIOVPBS-VYRBHSGPSA-N
MW344.61 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate

tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate (PubChem CID 166448258) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate.

Molecular Properties

Compound Nametert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate
PubChem CID166448258
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Nametert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate
SMILESCC(C[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H40O3Si/c1-15(14-16(2)17(20)22-18(3,4)5)12-11-13-21-23(9,10)19(6,7)8/h15-16H,11-14H2,1-10H3/t15-,16?/m0/s1
InChIKeyXDRWQMOSIOVPBS-VYRBHSGPSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-fluorocyclohexane-1-carboxylate
CID 170560386
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
Methyl (R)-3-((tert-butyldimethylsilyl)oxy)-3-cyclohexylbutanoate
CID 132990780
Ethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-(3-methylbutyl)hexanoate
CID 134864009
methyl (4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(triethylsilyloxymethyl)-6-trimethylsilyloxyoctanoate
CID 134872147
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919061
ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919062
ethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927880
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927881
Ethyl 2-acetyl-9-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 135070686
tert-butyl (6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradecanoate
CID 138970754

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate?
The IUPAC name of tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate (CID 166448258) is tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate.
What is the SMILES notation for tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate?
The canonical SMILES for tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate is CC(C[C@@H](C)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate?
The InChIKey is XDRWQMOSIOVPBS-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-15(14-16(2)17(20)22-18(3,4)5)12-11-13-21-23(9,10)19(6,7)8/h15-16H,11-14H2,1-10H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate?
tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate has a molecular weight of 344.61 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylheptanoate is sourced from PubChem (CID 166448258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).