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

C13H16O4 — CID 146683350

IUPAC(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(C)=C(C(=O)O)C1=O
InChIInChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(14)10(12(15)16)9(2)17-13/h5-8H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t13-/m1/s1
InChIKeyZKFHZUMENBQGNN-YGIFUYDNSA-N
MW236.27 g/mol
LogP2.23
Rot. Bonds4

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

(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid (PubChem CID 146683350) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid
PubChem CID146683350
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(C)=C(C(=O)O)C1=O
InChIInChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(14)10(12(15)16)9(2)17-13/h5-8H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t13-/m1/s1
InChIKeyZKFHZUMENBQGNN-YGIFUYDNSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid?
The IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid (CID 146683350) is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid?
The canonical SMILES for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid is CC/C=C/C=C/[C@@]1(C)OC(C)=C(C(=O)O)C1=O.
What is the InChIKey of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid?
The InChIKey is ZKFHZUMENBQGNN-YGIFUYDNSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(14)10(12(15)16)9(2)17-13/h5-8H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t13-/m1/s1.
What are the key properties of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid?
(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxofuran-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.23, 4 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]-2,5-dimethyl-4-oxofuran-3-carboxylic acid is sourced from PubChem (CID 146683350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).