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

C15H20O5 — CID 166126817

IUPAC5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/C1OC(CC(C)CO)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O5/c1-3-4-5-6-7-11-14(17)13(15(18)19)12(20-11)8-10(2)9-16/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,18,19)/b5-4+,7-6+
InChIKeyKFSJZGVUXBBUBN-YTXTXJHMSA-N
MW280.32 g/mol
LogP1.83
Rot. Bonds7

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

5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid (PubChem CID 166126817) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid
PubChem CID166126817
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/C1OC(CC(C)CO)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O5/c1-3-4-5-6-7-11-14(17)13(15(18)19)12(20-11)8-10(2)9-16/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,18,19)/b5-4+,7-6+
InChIKeyKFSJZGVUXBBUBN-YTXTXJHMSA-N
XLogP1.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.83
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-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid?
The IUPAC name of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid (CID 166126817) is 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid?
The canonical SMILES for 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid is CC/C=C/C=C/C1OC(CC(C)CO)=C(C(=O)O)C1=O.
What is the InChIKey of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid?
The InChIKey is KFSJZGVUXBBUBN-YTXTXJHMSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-4-5-6-7-11-14(17)13(15(18)19)12(20-11)8-10(2)9-16/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,18,19)/b5-4+,7-6+.
What are the key properties of 5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid?
5-[(1E,3E)-hexa-1,3-dienyl]-2-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.83, 7 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-(3-hydroxy-2-methylpropyl)-4-oxofuran-3-carboxylic acid is sourced from PubChem (CID 166126817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).