tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate

C34H60O2Si — CID 10744750

IUPACtert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
SMILESCCCCCCCCCCC/C=C/[C@@H]([C@H](CCCCCC)C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H60O2Si/c1-8-10-12-14-15-16-17-18-19-20-25-29-32(37(6,7)30-26-22-21-23-27-30)31(28-24-13-11-9-2)33(35)36-34(3,4)5/h21-23,25-27,29,31-32H,8-20,24,28H2,1-7H3/b29-25+/t31-,32-/m0/s1
InChIKeyDUGLFXZTRVELPP-GTMKEJGKSA-N
MW528.94 g/mol
LogP10.38
Rot. Bonds20

About tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate

tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate (PubChem CID 10744750) has the molecular formula C34H60O2Si and a molecular weight of 528.94 g/mol. Its IUPAC name is tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
PubChem CID10744750
Molecular FormulaC34H60O2Si
Molecular Weight528.94 g/mol
Exact Mass528.44
IUPAC Nametert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
SMILESCCCCCCCCCCC/C=C/[C@@H]([C@H](CCCCCC)C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C34H60O2Si/c1-8-10-12-14-15-16-17-18-19-20-25-29-32(37(6,7)30-26-22-21-23-27-30)31(28-24-13-11-9-2)33(35)36-34(3,4)5/h21-23,25-27,29,31-32H,8-20,24,28H2,1-7H3/b29-25+/t31-,32-/m0/s1
InChIKeyDUGLFXZTRVELPP-GTMKEJGKSA-N
XLogP10.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 510.38
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate 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 tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The IUPAC name of tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate (CID 10744750) is tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate is CCCCCCCCCCC/C=C/[C@@H]([C@H](CCCCCC)C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1.
What is the InChIKey of tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
The InChIKey is DUGLFXZTRVELPP-GTMKEJGKSA-N. The full InChI is InChI=1S/C34H60O2Si/c1-8-10-12-14-15-16-17-18-19-20-25-29-32(37(6,7)30-26-22-21-23-27-30)31(28-24-13-11-9-2)33(35)36-34(3,4)5/h21-23,25-27,29,31-32H,8-20,24,28H2,1-7H3/b29-25+/t31-,32-/m0/s1.
What are the key properties of tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate?
tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate has a molecular weight of 528.94 g/mol, XLogP of 10.38, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate is sourced from PubChem (CID 10744750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).