5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid

C14H18O5 — CID 166126820

IUPAC5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/C1OC(CC(C)O)=C(C(=O)O)C1=O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-7-10-13(16)12(14(17)18)11(19-10)8-9(2)15/h4-7,9-10,15H,3,8H2,1-2H3,(H,17,18)/b5-4+,7-6+
InChIKeyHIVPOHYLJGTBMZ-YTXTXJHMSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds6

About 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid

5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid (PubChem CID 166126820) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid
PubChem CID166126820
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/C1OC(CC(C)O)=C(C(=O)O)C1=O
InChIInChI=1S/C14H18O5/c1-3-4-5-6-7-10-13(16)12(14(17)18)11(19-10)8-9(2)15/h4-7,9-10,15H,3,8H2,1-2H3,(H,17,18)/b5-4+,7-6+
InChIKeyHIVPOHYLJGTBMZ-YTXTXJHMSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid?
The IUPAC name of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid (CID 166126820) is 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid?
The canonical SMILES for 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid is CC/C=C/C=C/C1OC(CC(C)O)=C(C(=O)O)C1=O.
What is the InChIKey of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid?
The InChIKey is HIVPOHYLJGTBMZ-YTXTXJHMSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-4-5-6-7-10-13(16)12(14(17)18)11(19-10)8-9(2)15/h4-7,9-10,15H,3,8H2,1-2H3,(H,17,18)/b5-4+,7-6+.
What are the key properties of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid?
5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-hexa-1,3-dienyl]-2-(2-hydroxypropyl)-4-oxofuran-3-carboxylic acid is sourced from PubChem (CID 166126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).