3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid

C19H31FO3Si — CID 10970287

IUPAC3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid
SMILESCC(C)(C)[Si](F)(OC(CCc1ccccc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C19H31FO3Si/c1-18(2,3)24(20,19(4,5)6)23-16(14-17(21)22)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,21,22)
InChIKeyONGGMRXNLJTHDY-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.49
Rot. Bonds7

About 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid

3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid (PubChem CID 10970287) has the molecular formula C19H31FO3Si and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid
PubChem CID10970287
Molecular FormulaC19H31FO3Si
Molecular Weight354.54 g/mol
Exact Mass354.20
IUPAC Name3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid
SMILESCC(C)(C)[Si](F)(OC(CCc1ccccc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C19H31FO3Si/c1-18(2,3)24(20,19(4,5)6)23-16(14-17(21)22)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,21,22)
InChIKeyONGGMRXNLJTHDY-UHFFFAOYSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid?
The IUPAC name of 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid (CID 10970287) is 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid.
What is the SMILES notation for 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid?
The canonical SMILES for 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid is CC(C)(C)[Si](F)(OC(CCc1ccccc1)CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid?
The InChIKey is ONGGMRXNLJTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO3Si/c1-18(2,3)24(20,19(4,5)6)23-16(14-17(21)22)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,21,22).
What are the key properties of 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid?
3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid has a molecular weight of 354.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ditert-butyl(fluoro)silyl]oxy-5-phenylpentanoic acid is sourced from PubChem (CID 10970287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).