4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid

C14H14O2Si — CID 141099093

IUPAC4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
SMILESC[Si](C)(C)C#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14O2Si/c1-17(2,3)11-5-4-6-12-7-9-13(10-8-12)14(15)16/h7-10H,1-3H3,(H,15,16)
InChIKeyRMQLXGOEWRILMR-UHFFFAOYSA-N
MW242.35 g/mol
LogP2.62
Rot. Bonds1

About 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid

4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid (PubChem CID 141099093) has the molecular formula C14H14O2Si and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid.

Molecular Properties

Compound Name4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
PubChem CID141099093
Molecular FormulaC14H14O2Si
Molecular Weight242.35 g/mol
Exact Mass242.08
IUPAC Name4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
SMILESC[Si](C)(C)C#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14O2Si/c1-17(2,3)11-5-4-6-12-7-9-13(10-8-12)14(15)16/h7-10H,1-3H3,(H,15,16)
InChIKeyRMQLXGOEWRILMR-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
N-methyl-4-(2-trimethylsilylethynyl)benzamide
CID 68847986
4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
CID 59416972
4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 10851921
trimethyl-[10-[4-(trifluoromethyl)phenyl]deca-1,3,5,7,9-pentaynyl]silane
CID 102177171
4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
CID 59417249
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
4-(2-trimethylsilylethynyl)phenol
CID 10750210

Frequently Asked Questions

What is the IUPAC name of 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid?
The IUPAC name of 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid (CID 141099093) is 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid.
What is the SMILES notation for 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid?
The canonical SMILES for 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid is C[Si](C)(C)C#CC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid?
The InChIKey is RMQLXGOEWRILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2Si/c1-17(2,3)11-5-4-6-12-7-9-13(10-8-12)14(15)16/h7-10H,1-3H3,(H,15,16).
What are the key properties of 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid?
4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid has a molecular weight of 242.35 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid is sourced from PubChem (CID 141099093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).