5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid

C13H13NO3 — CID 145057660

IUPAC5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESC=C/C=C(\C=C/C=C\C)c1cc(C(=O)O)no1
InChIInChI=1S/C13H13NO3/c1-3-5-6-8-10(7-4-2)12-9-11(13(15)16)14-17-12/h3-9H,2H2,1H3,(H,15,16)/b5-3-,8-6-,10-7+
InChIKeyTXIOFIFRQWVUJX-GSKGFLMHSA-N
MW231.25 g/mol
LogP3.07
Rot. Bonds5

About 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid

5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 145057660) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID145057660
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESC=C/C=C(\C=C/C=C\C)c1cc(C(=O)O)no1
InChIInChI=1S/C13H13NO3/c1-3-5-6-8-10(7-4-2)12-9-11(13(15)16)14-17-12/h3-9H,2H2,1H3,(H,15,16)/b5-3-,8-6-,10-7+
InChIKeyTXIOFIFRQWVUJX-GSKGFLMHSA-N
XLogP3.07
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.07
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,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid (CID 145057660) is 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid is C=C/C=C(\C=C/C=C\C)c1cc(C(=O)O)no1.
What is the InChIKey of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is TXIOFIFRQWVUJX-GSKGFLMHSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-5-6-8-10(7-4-2)12-9-11(13(15)16)14-17-12/h3-9H,2H2,1H3,(H,15,16)/b5-3-,8-6-,10-7+.
What are the key properties of 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid?
5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 145057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).