(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate

C16H23NO3 — CID 71850286

IUPAC(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate
SMILESCC(C)CC(OC(=O)CC1CCCO1)c1ccccn1
InChIInChI=1S/C16H23NO3/c1-12(2)10-15(14-7-3-4-8-17-14)20-16(18)11-13-6-5-9-19-13/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3
InChIKeyMOUMLJOMDUUKJJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.28
Rot. Bonds6

About (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate

(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate (PubChem CID 71850286) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Name(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate
PubChem CID71850286
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate
SMILESCC(C)CC(OC(=O)CC1CCCO1)c1ccccn1
InChIInChI=1S/C16H23NO3/c1-12(2)10-15(14-7-3-4-8-17-14)20-16(18)11-13-6-5-9-19-13/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3
InChIKeyMOUMLJOMDUUKJJ-UHFFFAOYSA-N
XLogP3.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate?
The IUPAC name of (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate (CID 71850286) is (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate.
What is the SMILES notation for (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate?
The canonical SMILES for (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate is CC(C)CC(OC(=O)CC1CCCO1)c1ccccn1.
What is the InChIKey of (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate?
The InChIKey is MOUMLJOMDUUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)10-15(14-7-3-4-8-17-14)20-16(18)11-13-6-5-9-19-13/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3.
What are the key properties of (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate?
(3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate has a molecular weight of 277.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate is sourced from PubChem (CID 71850286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).