2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid

C25H50O7Si4 — CID 67764245

IUPAC2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-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)O[Si](C)(C)C
InChIInChI=1S/C25H50O7Si4/c1-11-20(22(24(28)29)21(23(26)27)19-15-13-12-14-16-19)36(32-34(7,8)9)18-17-25(2,3)30-35(36,10)31-33(4,5)6/h19-20H,11-18H2,1-10H3,(H,26,27)(H,28,29)
InChIKeyJLSMDNMOGRSKRS-UHFFFAOYSA-N
MW575.01 g/mol
LogP6.81
Rot. Bonds10

About 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid

2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid (PubChem CID 67764245) has the molecular formula C25H50O7Si4 and a molecular weight of 575.01 g/mol. Its IUPAC name is 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid
PubChem CID67764245
Molecular FormulaC25H50O7Si4
Molecular Weight575.01 g/mol
Exact Mass574.26
IUPAC Name2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-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)O[Si](C)(C)C
InChIInChI=1S/C25H50O7Si4/c1-11-20(22(24(28)29)21(23(26)27)19-15-13-12-14-16-19)36(32-34(7,8)9)18-17-25(2,3)30-35(36,10)31-33(4,5)6/h19-20H,11-18H2,1-10H3,(H,26,27)(H,28,29)
InChIKeyJLSMDNMOGRSKRS-UHFFFAOYSA-N
XLogP6.81
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid?
The IUPAC name of 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid (CID 67764245) is 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-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)O[Si](C)(C)C.
What is the InChIKey of 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid?
The InChIKey is JLSMDNMOGRSKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O7Si4/c1-11-20(22(24(28)29)21(23(26)27)19-15-13-12-14-16-19)36(32-34(7,8)9)18-17-25(2,3)30-35(36,10)31-33(4,5)6/h19-20H,11-18H2,1-10H3,(H,26,27)(H,28,29).
What are the key properties of 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid?
2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid has a molecular weight of 575.01 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[1-[2,6,6-trimethyl-2,3-bis(trimethylsilyloxy)oxadisilinan-3-yl]propyl]but-2-enedioic acid is sourced from PubChem (CID 67764245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).