4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid

C21H36O3Si2 — CID 67854194

IUPAC4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid
SMILESCCCCCC(c1ccc(C(=O)O)cc1)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C21H36O3Si2/c1-7-8-9-10-19(17-11-13-18(14-12-17)20(22)23)26(6)16-15-21(2,3)24-25(26,4)5/h11-14,19H,7-10,15-16H2,1-6H3,(H,22,23)
InChIKeyCPBSRCLWHDXGJQ-UHFFFAOYSA-N
MW392.69 g/mol
LogP6.15
Rot. Bonds7

About 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid

4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid (PubChem CID 67854194) has the molecular formula C21H36O3Si2 and a molecular weight of 392.69 g/mol. Its IUPAC name is 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid
PubChem CID67854194
Molecular FormulaC21H36O3Si2
Molecular Weight392.69 g/mol
Exact Mass392.22
IUPAC Name4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid
SMILESCCCCCC(c1ccc(C(=O)O)cc1)[Si]1(C)CCC(C)(C)O[Si]1(C)C
InChIInChI=1S/C21H36O3Si2/c1-7-8-9-10-19(17-11-13-18(14-12-17)20(22)23)26(6)16-15-21(2,3)24-25(26,4)5/h11-14,19H,7-10,15-16H2,1-6H3,(H,22,23)
InChIKeyCPBSRCLWHDXGJQ-UHFFFAOYSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(1-trimethylsilyloctyl)benzoic acid
CID 19763849
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
CID 10137188
4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
CID 18177856
4-[(1-pentylcyclopropyl)amino]benzoic acid
CID 23338266
4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid
CID 10294971
benzoic acid;decan-5-ol
CID 71345643
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid?
The IUPAC name of 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid (CID 67854194) is 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid.
What is the SMILES notation for 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid?
The canonical SMILES for 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid is CCCCCC(c1ccc(C(=O)O)cc1)[Si]1(C)CCC(C)(C)O[Si]1(C)C.
What is the InChIKey of 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid?
The InChIKey is CPBSRCLWHDXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3Si2/c1-7-8-9-10-19(17-11-13-18(14-12-17)20(22)23)26(6)16-15-21(2,3)24-25(26,4)5/h11-14,19H,7-10,15-16H2,1-6H3,(H,22,23).
What are the key properties of 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid?
4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid has a molecular weight of 392.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid is sourced from PubChem (CID 67854194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).