2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid

C27H46O4Si2 — CID 18616296

IUPAC2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H46O4Si2/c1-19(25(28)29)20-12-14-21(15-13-20)23-17-16-22(30-32(8,9)26(2,3)4)18-24(23)31-33(10,11)27(5,6)7/h16-18,21H,12-15H2,1-11H3,(H,28,29)/b20-19-
InChIKeyVKTHTFVASHUJQL-VXPUYCOJSA-N
MW490.83 g/mol
LogP8.51
Rot. Bonds6

About 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid

2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid (PubChem CID 18616296) has the molecular formula C27H46O4Si2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid.

Molecular Properties

Compound Name2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid
PubChem CID18616296
Molecular FormulaC27H46O4Si2
Molecular Weight490.83 g/mol
Exact Mass490.29
IUPAC Name2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid
SMILESCC(C(=O)O)=C1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H46O4Si2/c1-19(25(28)29)20-12-14-21(15-13-20)23-17-16-22(30-32(8,9)26(2,3)4)18-24(23)31-33(10,11)27(5,6)7/h16-18,21H,12-15H2,1-11H3,(H,28,29)/b20-19-
InChIKeyVKTHTFVASHUJQL-VXPUYCOJSA-N
XLogP8.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 58.51
H-Bond Donors ≤ 51
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-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid?
The IUPAC name of 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid (CID 18616296) is 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid.
What is the SMILES notation for 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid?
The canonical SMILES for 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid is CC(C(=O)O)=C1CCC(c2ccc(O[Si](C)(C)C(C)(C)C)cc2O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid?
The InChIKey is VKTHTFVASHUJQL-VXPUYCOJSA-N. The full InChI is InChI=1S/C27H46O4Si2/c1-19(25(28)29)20-12-14-21(15-13-20)23-17-16-22(30-32(8,9)26(2,3)4)18-24(23)31-33(10,11)27(5,6)7/h16-18,21H,12-15H2,1-11H3,(H,28,29)/b20-19-.
What are the key properties of 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid?
2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid has a molecular weight of 490.83 g/mol, XLogP of 8.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]cyclohexylidene]propanoic acid is sourced from PubChem (CID 18616296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).