(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid

C15H20O4 — CID 146683351

IUPAC(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(CCC)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O4/c1-4-6-7-8-10-15(3)13(16)12(14(17)18)11(19-15)9-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/b7-6+,10-8+/t15-/m1/s1
InChIKeyDYPILKLQLBTLGV-GMYOSPGMSA-N
MW264.32 g/mol
LogP3.01
Rot. Bonds6

About (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid

(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid (PubChem CID 146683351) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid
PubChem CID146683351
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(CCC)=C(C(=O)O)C1=O
InChIInChI=1S/C15H20O4/c1-4-6-7-8-10-15(3)13(16)12(14(17)18)11(19-15)9-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/b7-6+,10-8+/t15-/m1/s1
InChIKeyDYPILKLQLBTLGV-GMYOSPGMSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid?
The IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid (CID 146683351) is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid?
The canonical SMILES for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid is CC/C=C/C=C/[C@@]1(C)OC(CCC)=C(C(=O)O)C1=O.
What is the InChIKey of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid?
The InChIKey is DYPILKLQLBTLGV-GMYOSPGMSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-6-7-8-10-15(3)13(16)12(14(17)18)11(19-15)9-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/b7-6+,10-8+/t15-/m1/s1.
What are the key properties of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid?
(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid is sourced from PubChem (CID 146683351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).