3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid

C16H19NO6 — CID 134533353

IUPAC3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
SMILESCCC(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19NO6/c1-2-15(20)23-17-14(19)7-6-12(10-18)8-11-4-3-5-13(9-11)16(21)22/h3-5,9-10,12H,2,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyDVOYRRIRMCSGIZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.51
Rot. Bonds8

About 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid

3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid (PubChem CID 134533353) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid.

Molecular Properties

Compound Name3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
PubChem CID134533353
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
SMILESCCC(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19NO6/c1-2-15(20)23-17-14(19)7-6-12(10-18)8-11-4-3-5-13(9-11)16(21)22/h3-5,9-10,12H,2,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyDVOYRRIRMCSGIZ-UHFFFAOYSA-N
XLogP1.51
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
CID 170126873
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
CID 177245283
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
CID 20764272
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 178063148
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546

Frequently Asked Questions

What is the IUPAC name of 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid?
The IUPAC name of 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid (CID 134533353) is 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid.
What is the SMILES notation for 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid?
The canonical SMILES for 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid is CCC(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid?
The InChIKey is DVOYRRIRMCSGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-2-15(20)23-17-14(19)7-6-12(10-18)8-11-4-3-5-13(9-11)16(21)22/h3-5,9-10,12H,2,6-8H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid?
3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid is sourced from PubChem (CID 134533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).