(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid

C14H25F3O5Si2 — CID 173327197

IUPAC(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid
SMILESCC([SiH2]O[SiH3])C(C)(C)C(C)(C)/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C14H25F3O5Si2/c1-7(24-22-23)12(2,3)13(4,5)9(11(20)21)8(10(18)19)6-14(15,16)17/h7H,6,24H2,1-5,23H3,(H,18,19)(H,20,21)/b9-8-
InChIKeyICYNGKWUENIEFK-HJWRWDBZSA-N
MW386.52 g/mol
LogP1.65
Rot. Bonds8

About (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid

(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid (PubChem CID 173327197) has the molecular formula C14H25F3O5Si2 and a molecular weight of 386.52 g/mol. Its IUPAC name is (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid
PubChem CID173327197
Molecular FormulaC14H25F3O5Si2
Molecular Weight386.52 g/mol
Exact Mass386.12
IUPAC Name(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid
SMILESCC([SiH2]O[SiH3])C(C)(C)C(C)(C)/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O
InChIInChI=1S/C14H25F3O5Si2/c1-7(24-22-23)12(2,3)13(4,5)9(11(20)21)8(10(18)19)6-14(15,16)17/h7H,6,24H2,1-5,23H3,(H,18,19)(H,20,21)/b9-8-
InChIKeyICYNGKWUENIEFK-HJWRWDBZSA-N
XLogP1.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid (CID 173327197) is (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid is CC([SiH2]O[SiH3])C(C)(C)C(C)(C)/C(C(=O)O)=C(/CC(F)(F)F)C(=O)O.
What is the InChIKey of (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid?
The InChIKey is ICYNGKWUENIEFK-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H25F3O5Si2/c1-7(24-22-23)12(2,3)13(4,5)9(11(20)21)8(10(18)19)6-14(15,16)17/h7H,6,24H2,1-5,23H3,(H,18,19)(H,20,21)/b9-8-.
What are the key properties of (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid?
(E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid has a molecular weight of 386.52 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethyl-4-silyloxysilylpentan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 173327197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).