5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid

C16H27N3O3 — CID 10018213

IUPAC5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid
SMILESCCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O
InChIInChI=1S/C16H27N3O3/c1-2-3-4-5-8-15(13-19-11-10-17-14-19)18-22-12-7-6-9-16(20)21/h10-11,14H,2-9,12-13H2,1H3,(H,20,21)/b18-15+
InChIKeyOJEWBVIQOKRDGN-OBGWFSINSA-N
MW309.41 g/mol
LogP3.48
Rot. Bonds13

About 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid

5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid (PubChem CID 10018213) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid
PubChem CID10018213
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid
SMILESCCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O
InChIInChI=1S/C16H27N3O3/c1-2-3-4-5-8-15(13-19-11-10-17-14-19)18-22-12-7-6-9-16(20)21/h10-11,14H,2-9,12-13H2,1H3,(H,20,21)/b18-15+
InChIKeyOJEWBVIQOKRDGN-OBGWFSINSA-N
XLogP3.48
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
5-[1-Cyclohexyl-2-imidazol-1-yl-eth-(E)-ylideneaminooxy]-pentanoic acid
CID 10244703
5-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-pentanoic acid
CID 10244704
5-[1-Imidazol-1-ylmethyl-hept-(Z)-ylideneaminooxy]-pentanoic acid
CID 10448061
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318
5-[1,3-Dicyclohexyl-2-imidazol-1-yl-prop-(E)-ylideneaminooxy]-pentanoic acid
CID 10024132
5-(1H-imidazol-1-yloxy)pentanoic acid
CID 3613715
4-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-butyric acid
CID 9971633
4-[1-Cyclohexyl-2-imidazol-1-yl-eth-(E)-ylideneaminooxy]-butyric acid
CID 10424476
6-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-hexanoic acid
CID 11723604

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid?
The IUPAC name of 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid (CID 10018213) is 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid.
What is the SMILES notation for 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid?
The canonical SMILES for 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid is CCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O.
What is the InChIKey of 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid?
The InChIKey is OJEWBVIQOKRDGN-OBGWFSINSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-2-3-4-5-8-15(13-19-11-10-17-14-19)18-22-12-7-6-9-16(20)21/h10-11,14H,2-9,12-13H2,1H3,(H,20,21)/b18-15+.
What are the key properties of 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid?
5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-imidazol-1-yloctan-2-ylideneamino]oxypentanoic acid is sourced from PubChem (CID 10018213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).