(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal

C16H20O4 — CID 134963807

IUPAC(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
SMILESC/C(C=O)=C\C(C)=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C
InChIInChI=1S/C16H20O4/c1-9(6-10(2)8-17)7-15(4)13-11(3)12(18)16(15,5)14(19)20-13/h6-8,11,13H,1-5H3/b9-7+,10-6+/t11?,13?,15?,16-/m1/s1
InChIKeyIRIRJWSIWFHQMP-DJPLEOBASA-N
MW276.33 g/mol
LogP2.23
Rot. Bonds3

About (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal

(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal (PubChem CID 134963807) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
PubChem CID134963807
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
SMILESC/C(C=O)=C\C(C)=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C
InChIInChI=1S/C16H20O4/c1-9(6-10(2)8-17)7-15(4)13-11(3)12(18)16(15,5)14(19)20-13/h6-8,11,13H,1-5H3/b9-7+,10-6+/t11?,13?,15?,16-/m1/s1
InChIKeyIRIRJWSIWFHQMP-DJPLEOBASA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal (CID 134963807) is (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal is C/C(C=O)=C\C(C)=C\C1(C)C2OC(=O)[C@@]1(C)C(=O)C2C.
What is the InChIKey of (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal?
The InChIKey is IRIRJWSIWFHQMP-DJPLEOBASA-N. The full InChI is InChI=1S/C16H20O4/c1-9(6-10(2)8-17)7-15(4)13-11(3)12(18)16(15,5)14(19)20-13/h6-8,11,13H,1-5H3/b9-7+,10-6+/t11?,13?,15?,16-/m1/s1.
What are the key properties of (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal?
(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal has a molecular weight of 276.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal is sourced from PubChem (CID 134963807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).