2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid

C15H20O2Si — CID 22170995

IUPAC2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid
SMILESCc1cccc(C(CC#C[Si](C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H20O2Si/c1-12-7-5-8-13(11-12)14(15(16)17)9-6-10-18(2,3)4/h5,7-8,11,14H,9H2,1-4H3,(H,16,17)
InChIKeyLMXTZDMKYZHIMC-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.43
Rot. Bonds3

About 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid

2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid (PubChem CID 22170995) has the molecular formula C15H20O2Si and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid
PubChem CID22170995
Molecular FormulaC15H20O2Si
Molecular Weight260.41 g/mol
Exact Mass260.12
IUPAC Name2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid
SMILESCc1cccc(C(CC#C[Si](C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H20O2Si/c1-12-7-5-8-13(11-12)14(15(16)17)9-6-10-18(2,3)4/h5,7-8,11,14H,9H2,1-4H3,(H,16,17)
InChIKeyLMXTZDMKYZHIMC-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.43
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

2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
4-(dimethylamino)-3-(3-methylphenyl)butan-2-one
CID 57465216
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid?
The IUPAC name of 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid (CID 22170995) is 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid?
The canonical SMILES for 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid is Cc1cccc(C(CC#C[Si](C)(C)C)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid?
The InChIKey is LMXTZDMKYZHIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2Si/c1-12-7-5-8-13(11-12)14(15(16)17)9-6-10-18(2,3)4/h5,7-8,11,14H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid?
2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid has a molecular weight of 260.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-trimethylsilylpent-4-ynoic acid is sourced from PubChem (CID 22170995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).