(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid

C17H36O6Si3 — CID 88503616

IUPAC(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(C(=O)O)=C(/CCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O
InChIInChI=1S/C17H36O6Si3/c1-13(2)15(17(20)21)14(16(18)19)11-10-12-26(9,22-24(3,4)5)23-25(6,7)8/h13H,10-12H2,1-9H3,(H,18,19)(H,20,21)/b15-14+
InChIKeyMXMXKZIWEXJKDJ-CCEZHUSRSA-N
MW420.73 g/mol
LogP4.66
Rot. Bonds11

About (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid

(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid (PubChem CID 88503616) has the molecular formula C17H36O6Si3 and a molecular weight of 420.73 g/mol. Its IUPAC name is (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid
PubChem CID88503616
Molecular FormulaC17H36O6Si3
Molecular Weight420.73 g/mol
Exact Mass420.18
IUPAC Name(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(C(=O)O)=C(/CCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O
InChIInChI=1S/C17H36O6Si3/c1-13(2)15(17(20)21)14(16(18)19)11-10-12-26(9,22-24(3,4)5)23-25(6,7)8/h13H,10-12H2,1-9H3,(H,18,19)(H,20,21)/b15-14+
InChIKeyMXMXKZIWEXJKDJ-CCEZHUSRSA-N
XLogP4.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid (CID 88503616) is (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid is CC(C)/C(C(=O)O)=C(/CCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is MXMXKZIWEXJKDJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H36O6Si3/c1-13(2)15(17(20)21)14(16(18)19)11-10-12-26(9,22-24(3,4)5)23-25(6,7)8/h13H,10-12H2,1-9H3,(H,18,19)(H,20,21)/b15-14+.
What are the key properties of (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid?
(E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 420.73 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 88503616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).