(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid

C22H40O3Si — CID 10937783

IUPAC(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=C/C1=C\CC(C)(C)C(=O)O
InChIInChI=1S/C22H40O3Si/c1-16(2)19(25-26(8,9)21(3,4)5)18-13-11-10-12-17(18)14-15-22(6,7)20(23)24/h10,12,14,16,18-19H,11,13,15H2,1-9H3,(H,23,24)/b17-14+/t18-,19+/m1/s1
InChIKeyYWWQOOURZLTNSB-KHCHXBIHSA-N
MW380.65 g/mol
LogP6.43
Rot. Bonds7

About (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid

(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid (PubChem CID 10937783) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid
PubChem CID10937783
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid
SMILESCC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=C/C1=C\CC(C)(C)C(=O)O
InChIInChI=1S/C22H40O3Si/c1-16(2)19(25-26(8,9)21(3,4)5)18-13-11-10-12-17(18)14-15-22(6,7)20(23)24/h10,12,14,16,18-19H,11,13,15H2,1-9H3,(H,23,24)/b17-14+/t18-,19+/m1/s1
InChIKeyYWWQOOURZLTNSB-KHCHXBIHSA-N
XLogP6.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid?
The IUPAC name of (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid (CID 10937783) is (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid.
What is the SMILES notation for (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid?
The canonical SMILES for (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid is CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=C/C1=C\CC(C)(C)C(=O)O.
What is the InChIKey of (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid?
The InChIKey is YWWQOOURZLTNSB-KHCHXBIHSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-16(2)19(25-26(8,9)21(3,4)5)18-13-11-10-12-17(18)14-15-22(6,7)20(23)24/h10,12,14,16,18-19H,11,13,15H2,1-9H3,(H,23,24)/b17-14+/t18-,19+/m1/s1.
What are the key properties of (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid?
(4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid has a molecular weight of 380.65 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]cyclohex-2-en-1-ylidene]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 10937783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).