3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid

C10H15NO4 — CID 175151298

IUPAC3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid
SMILESCCCC(C)C(C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C10H15NO4/c1-3-4-6(2)9(10(13)14)7-5-8(12)11-15-7/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyIWHHQGBLTGLNBL-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.57
Rot. Bonds5

About 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid

3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid (PubChem CID 175151298) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid
PubChem CID175151298
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid
SMILESCCCC(C)C(C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C10H15NO4/c1-3-4-6(2)9(10(13)14)7-5-8(12)11-15-7/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyIWHHQGBLTGLNBL-UHFFFAOYSA-N
XLogP1.57
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
CID 83856641
3-methyl-2-(2-methylphenyl)hexanoic acid
CID 56997006
2-pentan-2-ylpropanedioic acid
CID 11469359
3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
CID 112708912
3-hydroxy-4-methylheptan-2-one
CID 45085736
2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
CID 139846064
2-ethylpentanoic acid
CID 158993232
CID 159174397
CID 159174397
2-ethylpentanoic acid
CID 30020
3-methyl-2-propylpentanoic acid
CID 54305821
3-ethyl-2-phenylhexanoic acid
CID 143465377
2-(2-iodophenyl)-3-methylnonanoic acid
CID 91011981

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid?
The IUPAC name of 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid (CID 175151298) is 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid.
What is the SMILES notation for 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid?
The canonical SMILES for 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid is CCCC(C)C(C(=O)O)c1cc(=O)[nH]o1.
What is the InChIKey of 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid?
The InChIKey is IWHHQGBLTGLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-6(2)9(10(13)14)7-5-8(12)11-15-7/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid?
3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid has a molecular weight of 213.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid is sourced from PubChem (CID 175151298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).