5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid

C14H25NO3Si — CID 131743461

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(C=C(C#N)C(=O)O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25NO3Si/c1-13(2,3)19(6,7)18-10-14(4,5)8-11(9-15)12(16)17/h8H,10H2,1-7H3,(H,16,17)
InChIKeySVHOYVXISMMLCO-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.57
Rot. Bonds5

About 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid

5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid (PubChem CID 131743461) has the molecular formula C14H25NO3Si and a molecular weight of 283.44 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid
PubChem CID131743461
Molecular FormulaC14H25NO3Si
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(C=C(C#N)C(=O)O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25NO3Si/c1-13(2,3)19(6,7)18-10-14(4,5)8-11(9-15)12(16)17/h8H,10H2,1-7H3,(H,16,17)
InChIKeySVHOYVXISMMLCO-UHFFFAOYSA-N
XLogP3.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
CID 177321590
(E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-2-enenitrile
CID 101169649
(NE)-N-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropylidene]hydroxylamine
CID 121006548
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropanenitrile
CID 101034537
N-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propan-2-yl]acetamide
CID 91697077
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131
(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 87108753
4-[tert-butyl(dimethyl)silyl]oxy-2-diazobutanoic acid
CID 139681349
1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-yn-2-ol
CID 11095976
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylheptanoic acid
CID 102120789
(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoic acid
CID 87677044
tert-butyl-(2,2-difluoropropoxy)-dimethylsilane
CID 123170783

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid (CID 131743461) is 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid is CC(C)(C=C(C#N)C(=O)O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid?
The InChIKey is SVHOYVXISMMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3Si/c1-13(2,3)19(6,7)18-10-14(4,5)8-11(9-15)12(16)17/h8H,10H2,1-7H3,(H,16,17).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid has a molecular weight of 283.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-2-cyano-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 131743461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).