methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate

C18H26O4Si — CID 45142046

IUPACmethyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
SMILESC=C(C(=O)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26O4Si/c1-13(15(19)17(20)21-5)16(14-11-9-8-10-12-14)22-23(6,7)18(2,3)4/h8-12,16H,1H2,2-7H3/t16-/m0/s1
InChIKeyFHJURXPWTGQISM-INIZCTEOSA-N
MW334.49 g/mol
LogP4.05
Rot. Bonds6

About methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate

methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate (PubChem CID 45142046) has the molecular formula C18H26O4Si and a molecular weight of 334.49 g/mol. Its IUPAC name is methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
PubChem CID45142046
Molecular FormulaC18H26O4Si
Molecular Weight334.49 g/mol
Exact Mass334.16
IUPAC Namemethyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
SMILESC=C(C(=O)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C18H26O4Si/c1-13(15(19)17(20)21-5)16(14-11-9-8-10-12-14)22-23(6,7)18(2,3)4/h8-12,16H,1H2,2-7H3/t16-/m0/s1
InChIKeyFHJURXPWTGQISM-INIZCTEOSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
methyl 2-[[tert-butyl(dimethyl)silyl]oxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11739619
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
CID 23729831
1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-phenylpent-2-enal
CID 135026287
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)-N-phenylacetamide
CID 12968566
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-2-pyridin-4-ylethanone
CID 10758614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate?
The IUPAC name of methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate (CID 45142046) is methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate.
What is the SMILES notation for methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate?
The canonical SMILES for methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate is C=C(C(=O)C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate?
The InChIKey is FHJURXPWTGQISM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26O4Si/c1-13(15(19)17(20)21-5)16(14-11-9-8-10-12-14)22-23(6,7)18(2,3)4/h8-12,16H,1H2,2-7H3/t16-/m0/s1.
What are the key properties of methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate?
methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate has a molecular weight of 334.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate is sourced from PubChem (CID 45142046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).