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

C21H38O5Si2 — CID 67764330

IUPAC2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C21H38O5Si2/c1-7-16(28(6)14-13-21(2,3)26-27(28,4)5)18(20(24)25)17(19(22)23)15-11-9-8-10-12-15/h15-16H,7-14H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyLBLIJYUKIUTANM-UHFFFAOYSA-N
MW426.70 g/mol
LogP5.37
Rot. Bonds6

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

2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid (PubChem CID 67764330) has the molecular formula C21H38O5Si2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid
PubChem CID67764330
Molecular FormulaC21H38O5Si2
Molecular Weight426.70 g/mol
Exact Mass426.23
IUPAC Name2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C21H38O5Si2/c1-7-16(28(6)14-13-21(2,3)26-27(28,4)5)18(20(24)25)17(19(22)23)15-11-9-8-10-12-15/h15-16H,7-14H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyLBLIJYUKIUTANM-UHFFFAOYSA-N
XLogP5.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 55.37
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 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid (CID 67764330) is 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid is CCC(C(C(=O)O)=C(C(=O)O)C1CCCCC1)[Si]1(C)CCC(C)(C)O[Si]1(C)C.
What is the InChIKey of 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid?
The InChIKey is LBLIJYUKIUTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5Si2/c1-7-16(28(6)14-13-21(2,3)26-27(28,4)5)18(20(24)25)17(19(22)23)15-11-9-8-10-12-15/h15-16H,7-14H2,1-6H3,(H,22,23)(H,24,25).
What are the key properties of 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid?
2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid has a molecular weight of 426.70 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl]but-2-enedioic acid is sourced from PubChem (CID 67764330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).