6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid

C10H11NO4 — CID 57218365

IUPAC6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid
SMILESO=CC(=CCCCC(=O)O)c1ccon1
InChIInChI=1S/C10H11NO4/c12-7-8(9-5-6-15-11-9)3-1-2-4-10(13)14/h3,5-7H,1-2,4H2,(H,13,14)
InChIKeyLLXBJRDNYSFIJT-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.51
Rot. Bonds6

About 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid

6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid (PubChem CID 57218365) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid
PubChem CID57218365
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid
SMILESO=CC(=CCCCC(=O)O)c1ccon1
InChIInChI=1S/C10H11NO4/c12-7-8(9-5-6-15-11-9)3-1-2-4-10(13)14/h3,5-7H,1-2,4H2,(H,13,14)
InChIKeyLLXBJRDNYSFIJT-UHFFFAOYSA-N
XLogP1.51
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,2-oxazol-3-yl)pentanoic acid
CID 174347954
4-amino-1-(1,2-oxazol-3-yl)butan-1-one
CID 82416682
1,2-oxazole-3-carboxylic acid;prop-1-ene
CID 161083029
3-[2-amino-N-(1,2-oxazole-3-carbonyl)anilino]propanoic acid
CID 63118482
6,6-difluorohex-5-enoic acid
CID 11298056
2-[(2-amino-2-oxoethyl)-(1,2-oxazole-3-carbonyl)amino]acetic acid
CID 107434738
7-(1,2-oxazol-3-ylmethylcarbamoylamino)heptanoic acid
CID 81177356
6,6-difluorohex-5-enoic acid chloride
CID 86749714
non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
2-[8-(1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615573
1H-imidazole;1,2-oxazole-3-carboxylic acid
CID 175292964
benzene;1,2-oxazol-3-yl(pyrrolidin-1-yl)methanone
CID 167484647

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid?
The IUPAC name of 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid (CID 57218365) is 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid.
What is the SMILES notation for 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid?
The canonical SMILES for 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid is O=CC(=CCCCC(=O)O)c1ccon1.
What is the InChIKey of 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid?
The InChIKey is LLXBJRDNYSFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-7-8(9-5-6-15-11-9)3-1-2-4-10(13)14/h3,5-7H,1-2,4H2,(H,13,14).
What are the key properties of 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid?
6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-oxazol-3-yl)-7-oxohept-5-enoic acid is sourced from PubChem (CID 57218365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).