[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate

C21H42O2Si — CID 102323570

IUPAC[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC/C=C/[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-18(2,3)17(22)23-15-13-14-16-24(19(4,5)6,20(7,8)9)21(10,11)12/h14,16H,13,15H2,1-12H3/b16-14+
InChIKeyIZXLVSJCALNQON-JQIJEIRASA-N
MW354.65 g/mol
LogP6.91
Rot. Bonds4

About [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate

[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate (PubChem CID 102323570) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate
PubChem CID102323570
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Name[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC/C=C/[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-18(2,3)17(22)23-15-13-14-16-24(19(4,5)6,20(7,8)9)21(10,11)12/h14,16H,13,15H2,1-12H3/b16-14+
InChIKeyIZXLVSJCALNQON-JQIJEIRASA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 56.91
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'}

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Related Compounds

hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-[2-(2,2-dimethylpropanoyloxy)ethylamino]acetate
CID 163539712

Frequently Asked Questions

What is the IUPAC name of [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate (CID 102323570) is [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC/C=C/[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is IZXLVSJCALNQON-JQIJEIRASA-N. The full InChI is InChI=1S/C21H42O2Si/c1-18(2,3)17(22)23-15-13-14-16-24(19(4,5)6,20(7,8)9)21(10,11)12/h14,16H,13,15H2,1-12H3/b16-14+.
What are the key properties of [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate?
[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 354.65 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102323570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).