tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid

C18H36O4Si2 — CID 161226856

IUPACtert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
SMILESC=C(C[Si](C)(C)C)C(=O)O.C=C(C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2Si.C7H14O2Si/c1-9(8-14(5,6)7)10(12)13-11(2,3)4;1-6(7(8)9)5-10(2,3)4/h1,8H2,2-7H3;1,5H2,2-4H3,(H,8,9)
InChIKeyUYFXEIQKYHKJTN-UHFFFAOYSA-N
MW372.65 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid

tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid (PubChem CID 161226856) has the molecular formula C18H36O4Si2 and a molecular weight of 372.65 g/mol. Its IUPAC name is tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
PubChem CID161226856
Molecular FormulaC18H36O4Si2
Molecular Weight372.65 g/mol
Exact Mass372.22
IUPAC Nametert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
SMILESC=C(C[Si](C)(C)C)C(=O)O.C=C(C[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22O2Si.C7H14O2Si/c1-9(8-14(5,6)7)10(12)13-11(2,3)4;1-6(7(8)9)5-10(2,3)4/h1,8H2,2-7H3;1,5H2,2-4H3,(H,8,9)
InChIKeyUYFXEIQKYHKJTN-UHFFFAOYSA-N
XLogP5.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
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

tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
CID 160901574
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
butyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 87213059
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
cyclohexyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 66947933
tert-butyl 2,4-dimethylideneoctanoate
CID 13171544
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
tert-butyl 2-methylprop-2-enoate;trimethylsilylmethyl prop-2-enoate
CID 86753515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid?
The IUPAC name of tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid (CID 161226856) is tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid.
What is the SMILES notation for tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid?
The canonical SMILES for tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid is C=C(C[Si](C)(C)C)C(=O)O.C=C(C[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid?
The InChIKey is UYFXEIQKYHKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2Si.C7H14O2Si/c1-9(8-14(5,6)7)10(12)13-11(2,3)4;1-6(7(8)9)5-10(2,3)4/h1,8H2,2-7H3;1,5H2,2-4H3,(H,8,9).
What are the key properties of tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid?
tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid has a molecular weight of 372.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid is sourced from PubChem (CID 161226856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).