methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate

C13H19NO3 — CID 14312862

IUPACmethyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate
SMILESCOC(=O)CCCCCc1ccc(O)c(C)n1
InChIInChI=1S/C13H19NO3/c1-10-12(15)9-8-11(14-10)6-4-3-5-7-13(16)17-2/h8-9,15H,3-7H2,1-2H3
InChIKeyMTOWKSJYKBDGSG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.37
Rot. Bonds6

About methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate

methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate (PubChem CID 14312862) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate
PubChem CID14312862
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate
SMILESCOC(=O)CCCCCc1ccc(O)c(C)n1
InChIInChI=1S/C13H19NO3/c1-10-12(15)9-8-11(14-10)6-4-3-5-7-13(16)17-2/h8-9,15H,3-7H2,1-2H3
InChIKeyMTOWKSJYKBDGSG-UHFFFAOYSA-N
XLogP2.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate?
The IUPAC name of methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate (CID 14312862) is methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate.
What is the SMILES notation for methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate?
The canonical SMILES for methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate is COC(=O)CCCCCc1ccc(O)c(C)n1.
What is the InChIKey of methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate?
The InChIKey is MTOWKSJYKBDGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-12(15)9-8-11(14-10)6-4-3-5-7-13(16)17-2/h8-9,15H,3-7H2,1-2H3.
What are the key properties of methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate?
methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate has a molecular weight of 237.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate is sourced from PubChem (CID 14312862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).