3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid

C18H23NO6 — CID 170126873

IUPAC3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
SMILESCC(C)(C)C(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23NO6/c1-18(2,3)17(24)25-19-15(21)8-7-13(11-20)9-12-5-4-6-14(10-12)16(22)23/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyOJFFJZQPECETDN-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.14
Rot. Bonds7

About 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid

3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid (PubChem CID 170126873) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
PubChem CID170126873
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
SMILESCC(C)(C)C(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H23NO6/c1-18(2,3)17(24)25-19-15(21)8-7-13(11-20)9-12-5-4-6-14(10-12)16(22)23/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyOJFFJZQPECETDN-UHFFFAOYSA-N
XLogP2.14
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.14
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-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
CID 134533353
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
CID 177245283
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
3-[2-amino-3-[(2-methyl-1-oxopropan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 178063148
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
methyl 3-(2-formyl-4-methoxy-4-oxobutyl)benzoate
CID 20764272
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid?
The IUPAC name of 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid (CID 170126873) is 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid.
What is the SMILES notation for 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid?
The canonical SMILES for 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid is CC(C)(C)C(=O)ONC(=O)CCC(C=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid?
The InChIKey is OJFFJZQPECETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)17(24)25-19-15(21)8-7-13(11-20)9-12-5-4-6-14(10-12)16(22)23/h4-6,10-11,13H,7-9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid?
3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid has a molecular weight of 349.38 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid is sourced from PubChem (CID 170126873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).