(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid

C15H20O4 — CID 22848146

IUPAC(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/C12OC1(C)CC(=O)CC2(C)C)=C\C(=O)O
InChIInChI=1S/C15H20O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7+
InChIKeyRMFWWXQRLFZEAI-WEYXYWBQSA-N
MW264.32 g/mol
LogP2.49
Rot. Bonds3

About (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid (PubChem CID 22848146) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
PubChem CID22848146
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
SMILESCC(/C=C/C12OC1(C)CC(=O)CC2(C)C)=C\C(=O)O
InChIInChI=1S/C15H20O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7+
InChIKeyRMFWWXQRLFZEAI-WEYXYWBQSA-N
XLogP2.49
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid (CID 22848146) is (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid is CC(/C=C/C12OC1(C)CC(=O)CC2(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid?
The InChIKey is RMFWWXQRLFZEAI-WEYXYWBQSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7+.
What are the key properties of (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 22848146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).