(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid

C10H11NO4 — CID 54591031

IUPAC(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(/C=C/C(=O)O)c(CO)c1O
InChIInChI=1S/C10H11NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-4,12,15H,5H2,1H3,(H,13,14)/b3-2+
InChIKeyADDYSAPNQHQGHL-NSCUHMNNSA-N
MW209.20 g/mol
LogP0.69
Rot. Bonds3

About (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 54591031) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID54591031
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCc1ncc(/C=C/C(=O)O)c(CO)c1O
InChIInChI=1S/C10H11NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-4,12,15H,5H2,1H3,(H,13,14)/b3-2+
InChIKeyADDYSAPNQHQGHL-NSCUHMNNSA-N
XLogP0.69
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
CID 23342911
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
bis[hydroxy-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]-oxophosphanium
CID 69100108
5-ethynyl-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 13491773
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-methylpropanamide
CID 116686347
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
CID 688431
potassium;hydride;5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 174533027
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850733
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid (CID 54591031) is (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid is Cc1ncc(/C=C/C(=O)O)c(CO)c1O.
What is the InChIKey of (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ADDYSAPNQHQGHL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6-10(15)8(5-12)7(4-11-6)2-3-9(13)14/h2-4,12,15H,5H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54591031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).