(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid

C12H20O6Si — CID 151184176

IUPAC(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCCC(=O)O[Si](C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6Si/c1-8(11(14)15)9(12(16)17)6-5-7-10(13)18-19(2,3)4/h5-7H2,1-4H3,(H,14,15)(H,16,17)/b9-8+
InChIKeyNEXYKRRBJIDGNR-CMDGGOBGSA-N
MW288.37 g/mol
LogP2.02
Rot. Bonds7

About (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid

(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid (PubChem CID 151184176) has the molecular formula C12H20O6Si and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
PubChem CID151184176
Molecular FormulaC12H20O6Si
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCCC(=O)O[Si](C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6Si/c1-8(11(14)15)9(12(16)17)6-5-7-10(13)18-19(2,3)4/h5-7H2,1-4H3,(H,14,15)(H,16,17)/b9-8+
InChIKeyNEXYKRRBJIDGNR-CMDGGOBGSA-N
XLogP2.02
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
trimethylsilyl icosanoate
CID 521648
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
trimethylsilyl 4-[bis(trimethylsilyl)amino]butanoate
CID 529208
bis(trimethylsilyl) (Z)-oct-4-enedioate
CID 91753100
trimethylsilyl 4-phenylbutanoate
CID 523833
trimethylsilyl (7E)-7-trimethylsilyloxyiminooctanoate
CID 5372781
trimethylsilyl 17-methyloctadecanoate
CID 91752780
bis(trimethylsilyl) 2-trimethylsilyloxyiminohexanedioate
CID 528740
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid?
The IUPAC name of (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid (CID 151184176) is (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid is C/C(C(=O)O)=C(/CCCC(=O)O[Si](C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid?
The InChIKey is NEXYKRRBJIDGNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O6Si/c1-8(11(14)15)9(12(16)17)6-5-7-10(13)18-19(2,3)4/h5-7H2,1-4H3,(H,14,15)(H,16,17)/b9-8+.
What are the key properties of (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid?
(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid has a molecular weight of 288.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid is sourced from PubChem (CID 151184176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).