1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one

C13H17NO3 — CID 164608540

IUPAC1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one
SMILESCCCC(=O)C=Cc1c(CO)cnc(C)c1O
InChIInChI=1S/C13H17NO3/c1-3-4-11(16)5-6-12-10(8-15)7-14-9(2)13(12)17/h5-7,15,17H,3-4,8H2,1-2H3
InChIKeySQZKDVRYRSYADK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds5

About 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one

1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one (PubChem CID 164608540) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one.

Molecular Properties

Compound Name1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one
PubChem CID164608540
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one
SMILESCCCC(=O)C=Cc1c(CO)cnc(C)c1O
InChIInChI=1S/C13H17NO3/c1-3-4-11(16)5-6-12-10(8-15)7-14-9(2)13(12)17/h5-7,15,17H,3-4,8H2,1-2H3
InChIKeySQZKDVRYRSYADK-UHFFFAOYSA-N
XLogP1.97
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one?
The IUPAC name of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one (CID 164608540) is 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one.
What is the SMILES notation for 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one?
The canonical SMILES for 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one is CCCC(=O)C=Cc1c(CO)cnc(C)c1O.
What is the InChIKey of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one?
The InChIKey is SQZKDVRYRSYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-11(16)5-6-12-10(8-15)7-14-9(2)13(12)17/h5-7,15,17H,3-4,8H2,1-2H3.
What are the key properties of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one?
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one is sourced from PubChem (CID 164608540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).