5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid

C11H11NO3 — CID 145123854

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1cc(C(=O)O)no1
InChIInChI=1S/C11H11NO3/c1-3-5-8(6-4-2)10-7-9(11(13)14)12-15-10/h3-7H,1H2,2H3,(H,13,14)/b6-4-,8-5+
InChIKeyASULWKUZGBOTAD-QXMOYCCXSA-N
MW205.21 g/mol
LogP2.52
Rot. Bonds4

About 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 145123854) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID145123854
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESC=C/C=C(\C=C/C)c1cc(C(=O)O)no1
InChIInChI=1S/C11H11NO3/c1-3-5-8(6-4-2)10-7-9(11(13)14)12-15-10/h3-7H,1H2,2H3,(H,13,14)/b6-4-,8-5+
InChIKeyASULWKUZGBOTAD-QXMOYCCXSA-N
XLogP2.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid (CID 145123854) is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid is C=C/C=C(\C=C/C)c1cc(C(=O)O)no1.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ASULWKUZGBOTAD-QXMOYCCXSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-5-8(6-4-2)10-7-9(11(13)14)12-15-10/h3-7H,1H2,2H3,(H,13,14)/b6-4-,8-5+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid?
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 145123854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).