2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid

C23H44O6Si3 — CID 67764315

IUPAC2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C23H44O6Si3/c1-9-18(20(22(26)27)19(21(24)25)17-13-11-10-12-14-17)32(29-30(4,5)6)16-15-23(2,3)28-31(32,7)8/h17-18H,9-16H2,1-8H3,(H,24,25)(H,26,27)
InChIKeyUAMKMBNMBBTDFP-UHFFFAOYSA-N
MW500.86 g/mol
LogP6.09
Rot. Bonds8

About 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid

2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid (PubChem CID 67764315) has the molecular formula C23H44O6Si3 and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid
PubChem CID67764315
Molecular FormulaC23H44O6Si3
Molecular Weight500.86 g/mol
Exact Mass500.24
IUPAC Name2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C23H44O6Si3/c1-9-18(20(22(26)27)19(21(24)25)17-13-11-10-12-14-17)32(29-30(4,5)6)16-15-23(2,3)28-31(32,7)8/h17-18H,9-16H2,1-8H3,(H,24,25)(H,26,27)
InChIKeyUAMKMBNMBBTDFP-UHFFFAOYSA-N
XLogP6.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.09
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 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid (CID 67764315) is 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid is CCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C.
What is the InChIKey of 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?
The InChIKey is UAMKMBNMBBTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6Si3/c1-9-18(20(22(26)27)19(21(24)25)17-13-11-10-12-14-17)32(29-30(4,5)6)16-15-23(2,3)28-31(32,7)8/h17-18H,9-16H2,1-8H3,(H,24,25)(H,26,27).
What are the key properties of 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?
2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid has a molecular weight of 500.86 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid is sourced from PubChem (CID 67764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).