3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one

C11H17NO3 — CID 82064670

IUPAC3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCCN(C)C
InChIInChI=1S/C11H17NO3/c1-9-11(10(13)5-8-14-9)15-7-4-6-12(2)3/h5,8H,4,6-7H2,1-3H3
InChIKeyMMBIRKBPEMMIEP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.28
Rot. Bonds5

About 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one

3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one (PubChem CID 82064670) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one
PubChem CID82064670
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCCN(C)C
InChIInChI=1S/C11H17NO3/c1-9-11(10(13)5-8-14-9)15-7-4-6-12(2)3/h5,8H,4,6-7H2,1-3H3
InChIKeyMMBIRKBPEMMIEP-UHFFFAOYSA-N
XLogP1.28
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one (CID 82064670) is 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one?
The InChIKey is MMBIRKBPEMMIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9-11(10(13)5-8-14-9)15-7-4-6-12(2)3/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one?
3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one has a molecular weight of 211.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propoxy]-2-methylpyran-4-one is sourced from PubChem (CID 82064670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).