3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid

C31H47NO4Si — CID 72510603

IUPAC3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)C=Cc1cccc(CC(O[Si](C)(C)C(C)(C)C)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C31H47NO4Si/c1-7-8-9-10-11-12-19-28(33)21-20-26-17-14-18-27(32-26)23-29(36-37(5,6)31(2,3)4)24-15-13-16-25(22-24)30(34)35/h13-18,20-22,28-29,33H,7-12,19,23H2,1-6H3,(H,34,35)
InChIKeyHJTASLHORZCCSY-UHFFFAOYSA-N
MW525.81 g/mol
LogP8.21
Rot. Bonds15

About 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid

3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid (PubChem CID 72510603) has the molecular formula C31H47NO4Si and a molecular weight of 525.81 g/mol. Its IUPAC name is 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid
PubChem CID72510603
Molecular FormulaC31H47NO4Si
Molecular Weight525.81 g/mol
Exact Mass525.33
IUPAC Name3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)C=Cc1cccc(CC(O[Si](C)(C)C(C)(C)C)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C31H47NO4Si/c1-7-8-9-10-11-12-19-28(33)21-20-26-17-14-18-27(32-26)23-29(36-37(5,6)31(2,3)4)24-15-13-16-25(22-24)30(34)35/h13-18,20-22,28-29,33H,7-12,19,23H2,1-6H3,(H,34,35)
InChIKeyHJTASLHORZCCSY-UHFFFAOYSA-N
XLogP8.21
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid (CID 72510603) is 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid is CCCCCCCCC(O)C=Cc1cccc(CC(O[Si](C)(C)C(C)(C)C)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid?
The InChIKey is HJTASLHORZCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4Si/c1-7-8-9-10-11-12-19-28(33)21-20-26-17-14-18-27(32-26)23-29(36-37(5,6)31(2,3)4)24-15-13-16-25(22-24)30(34)35/h13-18,20-22,28-29,33H,7-12,19,23H2,1-6H3,(H,34,35).
What are the key properties of 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid?
3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid has a molecular weight of 525.81 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 72510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).