[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate

C13H19NO3 — CID 58636831

IUPAC[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate
SMILESCCCc1nc(C)c(OC(C)=O)c(C)c1CO
InChIInChI=1S/C13H19NO3/c1-5-6-12-11(7-15)8(2)13(9(3)14-12)17-10(4)16/h15H,5-7H2,1-4H3
InChIKeyIVROMQFZSILUEK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.07
Rot. Bonds4

About [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate

[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate (PubChem CID 58636831) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate
PubChem CID58636831
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate
SMILESCCCc1nc(C)c(OC(C)=O)c(C)c1CO
InChIInChI=1S/C13H19NO3/c1-5-6-12-11(7-15)8(2)13(9(3)14-12)17-10(4)16/h15H,5-7H2,1-4H3
InChIKeyIVROMQFZSILUEK-UHFFFAOYSA-N
XLogP2.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate?
The IUPAC name of [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate (CID 58636831) is [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate.
What is the SMILES notation for [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate?
The canonical SMILES for [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate is CCCc1nc(C)c(OC(C)=O)c(C)c1CO.
What is the InChIKey of [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate?
The InChIKey is IVROMQFZSILUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-12-11(7-15)8(2)13(9(3)14-12)17-10(4)16/h15H,5-7H2,1-4H3.
What are the key properties of [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate?
[5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate has a molecular weight of 237.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,4-dimethyl-6-propyl-3-pyridinyl] acetate is sourced from PubChem (CID 58636831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).