3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid

C11H21NO3Si — CID 173412764

IUPAC3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid
SMILESC[SiH](C)OC(C(=O)O)C(CC#N)C(C)(C)C
InChIInChI=1S/C11H21NO3Si/c1-11(2,3)8(6-7-12)9(10(13)14)15-16(4)5/h8-9,16H,6H2,1-5H3,(H,13,14)
InChIKeyDMMGMFPYIOVZQA-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.02
Rot. Bonds5

About 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid

3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid (PubChem CID 173412764) has the molecular formula C11H21NO3Si and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid
PubChem CID173412764
Molecular FormulaC11H21NO3Si
Molecular Weight243.38 g/mol
Exact Mass243.13
IUPAC Name3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid
SMILESC[SiH](C)OC(C(=O)O)C(CC#N)C(C)(C)C
InChIInChI=1S/C11H21NO3Si/c1-11(2,3)8(6-7-12)9(10(13)14)15-16(4)5/h8-9,16H,6H2,1-5H3,(H,13,14)
InChIKeyDMMGMFPYIOVZQA-UHFFFAOYSA-N
XLogP2.02
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid (CID 173412764) is 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid is C[SiH](C)OC(C(=O)O)C(CC#N)C(C)(C)C.
What is the InChIKey of 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid?
The InChIKey is DMMGMFPYIOVZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3Si/c1-11(2,3)8(6-7-12)9(10(13)14)15-16(4)5/h8-9,16H,6H2,1-5H3,(H,13,14).
What are the key properties of 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid?
3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid has a molecular weight of 243.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 173412764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).