(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid

C15H27Cl3O3Si — CID 25104864

IUPAC(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid
SMILESC/C(=C/CCC(Cl)(Cl)Cl)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27Cl3O3Si/c1-11(8-7-9-15(16,17)18)12(10-13(19)20)21-22(5,6)14(2,3)4/h8,12H,7,9-10H2,1-6H3,(H,19,20)/b11-8-/t12-/m1/s1
InChIKeySDLHVPCKRIEYRH-NXIHDVOMSA-N
MW389.82 g/mol
LogP5.95
Rot. Bonds7

About (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid

(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid (PubChem CID 25104864) has the molecular formula C15H27Cl3O3Si and a molecular weight of 389.82 g/mol. Its IUPAC name is (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid.

Molecular Properties

Compound Name(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid
PubChem CID25104864
Molecular FormulaC15H27Cl3O3Si
Molecular Weight389.82 g/mol
Exact Mass388.08
IUPAC Name(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid
SMILESC/C(=C/CCC(Cl)(Cl)Cl)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H27Cl3O3Si/c1-11(8-7-9-15(16,17)18)12(10-13(19)20)21-22(5,6)14(2,3)4/h8,12H,7,9-10H2,1-6H3,(H,19,20)/b11-8-/t12-/m1/s1
InChIKeySDLHVPCKRIEYRH-NXIHDVOMSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.82
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid?
The IUPAC name of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid (CID 25104864) is (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid.
What is the SMILES notation for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid?
The canonical SMILES for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid is C/C(=C/CCC(Cl)(Cl)Cl)[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid?
The InChIKey is SDLHVPCKRIEYRH-NXIHDVOMSA-N. The full InChI is InChI=1S/C15H27Cl3O3Si/c1-11(8-7-9-15(16,17)18)12(10-13(19)20)21-22(5,6)14(2,3)4/h8,12H,7,9-10H2,1-6H3,(H,19,20)/b11-8-/t12-/m1/s1.
What are the key properties of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid?
(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid has a molecular weight of 389.82 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoic acid is sourced from PubChem (CID 25104864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).