2-methyl-5-tributylsilyloxyhex-2-enoic acid

C19H38O3Si — CID 90717295

IUPAC2-methyl-5-tributylsilyloxyhex-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)OC(C)CC=C(C)C(=O)O
InChIInChI=1S/C19H38O3Si/c1-6-9-14-23(15-10-7-2,16-11-8-3)22-18(5)13-12-17(4)19(20)21/h12,18H,6-11,13-16H2,1-5H3,(H,20,21)
InChIKeyKJGYNEBIUNRLPG-UHFFFAOYSA-N
MW342.60 g/mol
LogP6.16
Rot. Bonds14

About 2-methyl-5-tributylsilyloxyhex-2-enoic acid

2-methyl-5-tributylsilyloxyhex-2-enoic acid (PubChem CID 90717295) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is 2-methyl-5-tributylsilyloxyhex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-tributylsilyloxyhex-2-enoic acid
PubChem CID90717295
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name2-methyl-5-tributylsilyloxyhex-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)OC(C)CC=C(C)C(=O)O
InChIInChI=1S/C19H38O3Si/c1-6-9-14-23(15-10-7-2,16-11-8-3)22-18(5)13-12-17(4)19(20)21/h12,18H,6-11,13-16H2,1-5H3,(H,20,21)
InChIKeyKJGYNEBIUNRLPG-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-tributylsilyloxyhex-2-enoic acid?
The IUPAC name of 2-methyl-5-tributylsilyloxyhex-2-enoic acid (CID 90717295) is 2-methyl-5-tributylsilyloxyhex-2-enoic acid.
What is the SMILES notation for 2-methyl-5-tributylsilyloxyhex-2-enoic acid?
The canonical SMILES for 2-methyl-5-tributylsilyloxyhex-2-enoic acid is CCCC[Si](CCCC)(CCCC)OC(C)CC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-5-tributylsilyloxyhex-2-enoic acid?
The InChIKey is KJGYNEBIUNRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-6-9-14-23(15-10-7-2,16-11-8-3)22-18(5)13-12-17(4)19(20)21/h12,18H,6-11,13-16H2,1-5H3,(H,20,21).
What are the key properties of 2-methyl-5-tributylsilyloxyhex-2-enoic acid?
2-methyl-5-tributylsilyloxyhex-2-enoic acid has a molecular weight of 342.60 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-tributylsilyloxyhex-2-enoic acid is sourced from PubChem (CID 90717295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).