5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one

C15H19NO6 — CID 57135232

IUPAC5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one
SMILESCCCCOC(O)C=CCC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H19NO6/c1-2-3-9-22-15(19)6-4-5-13(17)11-7-8-12(16(20)21)14(18)10-11/h4,6-8,10,15,18-19H,2-3,5,9H2,1H3
InChIKeyHQTLEQMYGCITGX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.56
Rot. Bonds9

About 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one

5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one (PubChem CID 57135232) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one.

Molecular Properties

Compound Name5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one
PubChem CID57135232
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one
SMILESCCCCOC(O)C=CCC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H19NO6/c1-2-3-9-22-15(19)6-4-5-13(17)11-7-8-12(16(20)21)14(18)10-11/h4,6-8,10,15,18-19H,2-3,5,9H2,1H3
InChIKeyHQTLEQMYGCITGX-UHFFFAOYSA-N
XLogP2.56
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one
CID 57315645
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
N-ethyl-3-hydroxy-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 102741640
butyl 3-formyl-4-nitrobenzoate
CID 91501661
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
methyl 4-nitro-3-octoxybenzoate
CID 18462171
butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
CID 123789877
2-nitro-4-octan-2-yloxyphenol
CID 22922931
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one?
The IUPAC name of 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one (CID 57135232) is 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one.
What is the SMILES notation for 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one?
The canonical SMILES for 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one is CCCCOC(O)C=CCC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one?
The InChIKey is HQTLEQMYGCITGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-2-3-9-22-15(19)6-4-5-13(17)11-7-8-12(16(20)21)14(18)10-11/h4,6-8,10,15,18-19H,2-3,5,9H2,1H3.
What are the key properties of 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one?
5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one has a molecular weight of 309.32 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-hydroxy-1-(3-hydroxy-4-nitrophenyl)pent-3-en-1-one is sourced from PubChem (CID 57135232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).