3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid

C25H35NO4 — CID 15658149

IUPAC3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)CCc1cccc(CC(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)
InChIKeyGDESJWQAEUKLKR-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.10
Rot. Bonds14

About 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid

3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid (PubChem CID 15658149) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid
PubChem CID15658149
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)CCc1cccc(CC(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)
InChIKeyGDESJWQAEUKLKR-UHFFFAOYSA-N
XLogP5.10
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;decan-5-ol
CID 71345643
3-[1-[tert-butyl(dimethyl)silyl]oxy-2-[6-(3-hydroxyundec-1-enyl)-2-pyridinyl]ethyl]benzoic acid
CID 72510603
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
(E)-4-[3-decoxy-6-[2-hydroxy-2-(3-iodophenyl)ethyl]-2-pyridinyl]but-3-enoic acid
CID 67861636
(1R,5S)-1-phenyldecane-1,5-diol
CID 10879541
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
3-[2-[7-(1-hydroxynonyl)quinolin-2-yl]ethyl]benzoate
CID 91929216
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
3-(3-methoxyoctyl)benzoic acid
CID 175029546
1,1-diphenyltetradecan-3-ol
CID 102298194
3-[1-(4-hydroxyphenyl)pentyl]benzoic acid
CID 175347324
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid (CID 15658149) is 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid is CCCCCCCCC(O)CCc1cccc(CC(O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid?
The InChIKey is GDESJWQAEUKLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30).
What are the key properties of 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid?
3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid has a molecular weight of 413.56 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[6-(3-hydroxyundecyl)-2-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 15658149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).