3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid

C25H33NO4 — CID 15658147

IUPAC3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H33NO4/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/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30)/b16-15+
InChIKeyRCRCLEWESDDZHO-FOCLMDBBSA-N
MW411.54 g/mol
LogP5.18
Rot. Bonds13

About 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid

3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid (PubChem CID 15658147) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid
PubChem CID15658147
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C25H33NO4/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/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30)/b16-15+
InChIKeyRCRCLEWESDDZHO-FOCLMDBBSA-N
XLogP5.18
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid (CID 15658147) is 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid is CCCCCCCCC(O)/C=C/c1cccc(CC(O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid?
The InChIKey is RCRCLEWESDDZHO-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H33NO4/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/h8-13,15-17,23-24,27-28H,2-7,14,18H2,1H3,(H,29,30)/b16-15+.
What are the key properties of 3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid?
3-[1-hydroxy-2-[6-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid has a molecular weight of 411.54 g/mol, XLogP of 5.18, 13 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-[(E)-3-hydroxyundec-1-enyl]-2-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 15658147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).