6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid

C16H27NO3 — CID 155534755

IUPAC6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid
SMILESCCCCCCCc1cc(CCCCCC(=O)O)no1
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-8-11-15-13-14(17-20-15)10-7-6-9-12-16(18)19/h13H,2-12H2,1H3,(H,18,19)
InChIKeyQFOOFDFRTWQAJO-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.38
Rot. Bonds12

About 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid

6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid (PubChem CID 155534755) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid
PubChem CID155534755
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid
SMILESCCCCCCCc1cc(CCCCCC(=O)O)no1
InChIInChI=1S/C16H27NO3/c1-2-3-4-5-8-11-15-13-14(17-20-15)10-7-6-9-12-16(18)19/h13H,2-12H2,1H3,(H,18,19)
InChIKeyQFOOFDFRTWQAJO-UHFFFAOYSA-N
XLogP4.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methyl-1,2-oxazol-5-yl)acetic acid
CID 4195532
5-Methyl-3-isoxazolepropionic acid
CID 133360
5-Propyl-1,2-oxazole-3-carboxylic acid
CID 1132871
5-(2-Methylpropyl)-1,2-oxazole-3-carboxylic acid
CID 1133642
3-(3-Methyl-1,2-oxazol-5-yl)propanoic acid
CID 10419396
5-Methyl-3-isoxazoleacetic acid
CID 12278254
2-(3-Tert-butyl-1,2-oxazol-5-yl)acetic acid
CID 16638605
3-Propyl-1,2-oxazole-5-carboxylic acid
CID 20072746
4-(3-Methyl-1,2-oxazol-5-yl)butanoic acid
CID 82412955
2-(5-Cyclopropyl-1,2-oxazol-3-yl)acetic acid
CID 82413932
5-[4-(3-Heptyl-1,2-oxazol-5-yl)butyl]oxolan-2-one
CID 44580443
9-(3-Propylisoxazol-5-yl)nonanoic acid
CID 76324549

Frequently Asked Questions

What is the IUPAC name of 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid?
The IUPAC name of 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid (CID 155534755) is 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid?
The canonical SMILES for 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid is CCCCCCCc1cc(CCCCCC(=O)O)no1.
What is the InChIKey of 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid?
The InChIKey is QFOOFDFRTWQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-5-8-11-15-13-14(17-20-15)10-7-6-9-12-16(18)19/h13H,2-12H2,1H3,(H,18,19).
What are the key properties of 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid?
6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid has a molecular weight of 281.40 g/mol, XLogP of 4.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-heptyl-1,2-oxazol-3-yl)hexanoic acid is sourced from PubChem (CID 155534755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).