3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one

C13H21NO4 — CID 139633085

IUPAC3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one
SMILESCc1cc(=O)c(OCC(O)CNC(C)C)c(C)o1
InChIInChI=1S/C13H21NO4/c1-8(2)14-6-11(15)7-17-13-10(4)18-9(3)5-12(13)16/h5,8,11,14-15H,6-7H2,1-4H3
InChIKeyUTZIYOQMQSJWOC-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.99
Rot. Bonds6

About 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one

3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one (PubChem CID 139633085) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one
PubChem CID139633085
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one
SMILESCc1cc(=O)c(OCC(O)CNC(C)C)c(C)o1
InChIInChI=1S/C13H21NO4/c1-8(2)14-6-11(15)7-17-13-10(4)18-9(3)5-12(13)16/h5,8,11,14-15H,6-7H2,1-4H3
InChIKeyUTZIYOQMQSJWOC-UHFFFAOYSA-N
XLogP0.99
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one?
The IUPAC name of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one (CID 139633085) is 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one is Cc1cc(=O)c(OCC(O)CNC(C)C)c(C)o1.
What is the InChIKey of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one?
The InChIKey is UTZIYOQMQSJWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)14-6-11(15)7-17-13-10(4)18-9(3)5-12(13)16/h5,8,11,14-15H,6-7H2,1-4H3.
What are the key properties of 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one?
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one has a molecular weight of 255.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,6-dimethylpyran-4-one is sourced from PubChem (CID 139633085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).