3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid

C12H21NO3 — CID 14616471

IUPAC3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
SMILESCCCCCCC1CC(CCC(=O)O)=NO1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-11-9-10(13-16-11)7-8-12(14)15/h11H,2-9H2,1H3,(H,14,15)
InChIKeyMGSVMTVJBSXVQL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.97
Rot. Bonds8

About 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid

3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid (PubChem CID 14616471) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
PubChem CID14616471
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
SMILESCCCCCCC1CC(CCC(=O)O)=NO1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-11-9-10(13-16-11)7-8-12(14)15/h11H,2-9H2,1H3,(H,14,15)
InChIKeyMGSVMTVJBSXVQL-UHFFFAOYSA-N
XLogP2.97
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid 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

1-(5-heptyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
CID 102418661
3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 14616477
1-(5-butyl-4,5-dihydro-1,2-oxazol-3-yl)pentan-1-one
CID 15192473
acetylene;(5R)-3-methyl-5-pentyl-4,5-dihydro-1,2-oxazole
CID 143617767
3-pentyl-4,5-dihydro-1,2-oxazol-5-ol
CID 67379032
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
4-[3-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
CID 142461307
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
4-dodecyloxetan-2-one
CID 90110174
bis(butanedioic acid);decane
CID 159628544
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610

Frequently Asked Questions

What is the IUPAC name of 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid (CID 14616471) is 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid is CCCCCCC1CC(CCC(=O)O)=NO1.
What is the InChIKey of 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The InChIKey is MGSVMTVJBSXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-6-11-9-10(13-16-11)7-8-12(14)15/h11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hexyl-4,5-dihydro-1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 14616471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).