4-(1-trimethylsilyloctyl)benzoic acid

C18H30O2Si — CID 19763849

IUPAC4-(1-trimethylsilyloctyl)benzoic acid
SMILESCCCCCCCC(c1ccc(C(=O)O)cc1)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-5-6-7-8-9-10-17(21(2,3)4)15-11-13-16(14-12-15)18(19)20/h11-14,17H,5-10H2,1-4H3,(H,19,20)
InChIKeyXRXQYSDTDCWDMP-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.71
Rot. Bonds9

About 4-(1-trimethylsilyloctyl)benzoic acid

4-(1-trimethylsilyloctyl)benzoic acid (PubChem CID 19763849) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is 4-(1-trimethylsilyloctyl)benzoic acid.

Molecular Properties

Compound Name4-(1-trimethylsilyloctyl)benzoic acid
PubChem CID19763849
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name4-(1-trimethylsilyloctyl)benzoic acid
SMILESCCCCCCCC(c1ccc(C(=O)O)cc1)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-5-6-7-8-9-10-17(21(2,3)4)15-11-13-16(14-12-15)18(19)20/h11-14,17H,5-10H2,1-4H3,(H,19,20)
InChIKeyXRXQYSDTDCWDMP-UHFFFAOYSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
benzoic acid;decan-5-ol
CID 71345643
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091

Frequently Asked Questions

What is the IUPAC name of 4-(1-trimethylsilyloctyl)benzoic acid?
The IUPAC name of 4-(1-trimethylsilyloctyl)benzoic acid (CID 19763849) is 4-(1-trimethylsilyloctyl)benzoic acid.
What is the SMILES notation for 4-(1-trimethylsilyloctyl)benzoic acid?
The canonical SMILES for 4-(1-trimethylsilyloctyl)benzoic acid is CCCCCCCC(c1ccc(C(=O)O)cc1)[Si](C)(C)C.
What is the InChIKey of 4-(1-trimethylsilyloctyl)benzoic acid?
The InChIKey is XRXQYSDTDCWDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-5-6-7-8-9-10-17(21(2,3)4)15-11-13-16(14-12-15)18(19)20/h11-14,17H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 4-(1-trimethylsilyloctyl)benzoic acid?
4-(1-trimethylsilyloctyl)benzoic acid has a molecular weight of 306.52 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-trimethylsilyloctyl)benzoic acid is sourced from PubChem (CID 19763849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).