methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate

C18H28O3Si — CID 101432797

IUPACmethyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-18(2,3)22(5,6)21-13-12-16(17(19)20-4)14-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3/b16-14+
InChIKeyGREYVRMKOIAJMU-JQIJEIRASA-N
MW320.50 g/mol
LogP4.65
Rot. Bonds6

About methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate

methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 101432797) has the molecular formula C18H28O3Si and a molecular weight of 320.50 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID101432797
Molecular FormulaC18H28O3Si
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Namemethyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28O3Si/c1-18(2,3)22(5,6)21-13-12-16(17(19)20-4)14-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3/b16-14+
InChIKeyGREYVRMKOIAJMU-JQIJEIRASA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
2-benzylidene-4-methoxybutanoic acid
CID 150039493
tert-butyl-dimethyl-[(Z)-5-phenyl-4-tributylstannylpent-4-enoxy]silane
CID 177480372
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
(2E)-2-benzylidene-5-[tert-butyl(diphenyl)silyl]oxypentanal
CID 71605137
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
CID 175495515
3-[tert-butyl(dimethyl)silyl]oxypropyl N-phenylcarbamate
CID 177244740

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 101432797) is methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate is COC(=O)/C(=C/c1ccccc1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is GREYVRMKOIAJMU-JQIJEIRASA-N. The full InChI is InChI=1S/C18H28O3Si/c1-18(2,3)22(5,6)21-13-12-16(17(19)20-4)14-15-10-8-7-9-11-15/h7-11,14H,12-13H2,1-6H3/b16-14+.
What are the key properties of methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate?
methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 320.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 101432797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).