2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one

C13H16N2O5 — CID 174628116

IUPAC2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1coc(CO)n1)c1coc(CO)n1
InChIInChI=1S/C13H16N2O5/c1-7(9-5-19-11(3-16)14-9)13(18)8(2)10-6-20-12(4-17)15-10/h5-8,16-17H,3-4H2,1-2H3
InChIKeySILZOZSPZUQZCZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.12
Rot. Bonds6

About 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one

2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one (PubChem CID 174628116) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one
PubChem CID174628116
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1coc(CO)n1)c1coc(CO)n1
InChIInChI=1S/C13H16N2O5/c1-7(9-5-19-11(3-16)14-9)13(18)8(2)10-6-20-12(4-17)15-10/h5-8,16-17H,3-4H2,1-2H3
InChIKeySILZOZSPZUQZCZ-UHFFFAOYSA-N
XLogP1.12
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-bis[2-[(3-aminopyrazol-1-yl)methyl]-1,3-oxazol-4-yl]pentan-3-one
CID 174641025
3-[4-(1-aminopropan-2-yl)-1,3-oxazol-2-yl]propan-1-ol
CID 115081917
1-[2-(2-methylpropyl)-1,3-oxazol-4-yl]ethanamine
CID 115084208
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115082327
N-methyl-2-(4-propan-2-yl-1,3-oxazol-2-yl)ethanamine
CID 89034221
1-[2-(fluoromethyl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 84764008
2-[2-[(2-chlorophenyl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083926
4-propan-2-yl-1,3-oxazole-2-carboxylic acid
CID 46737737
2-(hydroxymethyl)-1,3,5-oxadiazin-4-one
CID 91377164
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
2-[[4-(1-hydroxyethyl)-1,3-oxazol-2-yl]methyl]phenol
CID 115083874
1-[2-(2,2-dimethylpropyl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115084216

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one?
The IUPAC name of 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one (CID 174628116) is 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one is CC(C(=O)C(C)c1coc(CO)n1)c1coc(CO)n1.
What is the InChIKey of 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one?
The InChIKey is SILZOZSPZUQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7(9-5-19-11(3-16)14-9)13(18)8(2)10-6-20-12(4-17)15-10/h5-8,16-17H,3-4H2,1-2H3.
What are the key properties of 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one?
2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one has a molecular weight of 280.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(hydroxymethyl)-1,3-oxazol-4-yl]pentan-3-one is sourced from PubChem (CID 174628116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).