4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one

C13H17NO6 — CID 143780931

IUPAC4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
SMILESCC(C)(O)OCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c1-13(2,17)20-8-11(15)7-12(16)9-3-5-10(6-4-9)14(18)19/h3-6,12,16-17H,7-8H2,1-2H3
InChIKeyZYEQXWIQWHEKEI-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.33
Rot. Bonds7

About 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one

4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one (PubChem CID 143780931) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
PubChem CID143780931
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one
SMILESCC(C)(O)OCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c1-13(2,17)20-8-11(15)7-12(16)9-3-5-10(6-4-9)14(18)19/h3-6,12,16-17H,7-8H2,1-2H3
InChIKeyZYEQXWIQWHEKEI-UHFFFAOYSA-N
XLogP1.33
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
(1R,5S)-1-hydroxy-6,6-dimethyl-1-(4-nitrophenyl)-5-tris(triethylsilyl)silyloxyheptan-3-one
CID 46217791
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one (CID 143780931) is 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one is CC(C)(O)OCC(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one?
The InChIKey is ZYEQXWIQWHEKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2,17)20-8-11(15)7-12(16)9-3-5-10(6-4-9)14(18)19/h3-6,12,16-17H,7-8H2,1-2H3.
What are the key properties of 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one?
4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one has a molecular weight of 283.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-hydroxypropan-2-yloxy)-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 143780931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).