3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid

C12H26O3Si — CID 87444860

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26O3Si/c1-9(2)10(8-11(13)14)15-16(6,7)12(3,4)5/h9-10H,8H2,1-7H3,(H,13,14)
InChIKeySHJIWWBWBTUNJR-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.51
Rot. Bonds5

About 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid (PubChem CID 87444860) has the molecular formula C12H26O3Si and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid
PubChem CID87444860
Molecular FormulaC12H26O3Si
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26O3Si/c1-9(2)10(8-11(13)14)15-16(6,7)12(3,4)5/h9-10H,8H2,1-7H3,(H,13,14)
InChIKeySHJIWWBWBTUNJR-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.51
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 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid (CID 87444860) is 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid is CC(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid?
The InChIKey is SHJIWWBWBTUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3Si/c1-9(2)10(8-11(13)14)15-16(6,7)12(3,4)5/h9-10H,8H2,1-7H3,(H,13,14).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid has a molecular weight of 246.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid is sourced from PubChem (CID 87444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).