2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid

C30H58O7Si — CID 151931346

IUPAC2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H58O7Si/c1-4-7-10-16-21-38(22-17-11-8-5-2,23-18-12-9-6-3)24-19-14-13-15-20-37-28(33)26-30(36,29(34)35)25-27(31)32/h36H,4-26H2,1-3H3,(H,31,32)(H,34,35)
InChIKeySYVYWJIVBGRHSL-UHFFFAOYSA-N
MW558.87 g/mol
LogP7.96
Rot. Bonds27

About 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid (PubChem CID 151931346) has the molecular formula C30H58O7Si and a molecular weight of 558.87 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid
PubChem CID151931346
Molecular FormulaC30H58O7Si
Molecular Weight558.87 g/mol
Exact Mass558.40
IUPAC Name2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C30H58O7Si/c1-4-7-10-16-21-38(22-17-11-8-5-2,23-18-12-9-6-3)24-19-14-13-15-20-37-28(33)26-30(36,29(34)35)25-27(31)32/h36H,4-26H2,1-3H3,(H,31,32)(H,34,35)
InChIKeySYVYWJIVBGRHSL-UHFFFAOYSA-N
XLogP7.96
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.87
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid (CID 151931346) is 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid is CCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid?
The InChIKey is SYVYWJIVBGRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O7Si/c1-4-7-10-16-21-38(22-17-11-8-5-2,23-18-12-9-6-3)24-19-14-13-15-20-37-28(33)26-30(36,29(34)35)25-27(31)32/h36H,4-26H2,1-3H3,(H,31,32)(H,34,35).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid has a molecular weight of 558.87 g/mol, XLogP of 7.96, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid is sourced from PubChem (CID 151931346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).