4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one

C16H22O3 — CID 67958550

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(C)oc(=O)c1
InChIInChI=1S/C16H22O3/c1-12(2)6-5-7-13(3)8-9-18-15-10-14(4)19-16(17)11-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKeyJXPKWKQVZZPHBK-MDWZMJQESA-N
MW262.35 g/mol
LogP4.02
Rot. Bonds6

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one (PubChem CID 67958550) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one
PubChem CID67958550
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one
SMILESCC(C)=CCC/C(C)=C/COc1cc(C)oc(=O)c1
InChIInChI=1S/C16H22O3/c1-12(2)6-5-7-13(3)8-9-18-15-10-14(4)19-16(17)11-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKeyJXPKWKQVZZPHBK-MDWZMJQESA-N
XLogP4.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one 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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one (CID 67958550) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one is CC(C)=CCC/C(C)=C/COc1cc(C)oc(=O)c1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one?
The InChIKey is JXPKWKQVZZPHBK-MDWZMJQESA-N. The full InChI is InChI=1S/C16H22O3/c1-12(2)6-5-7-13(3)8-9-18-15-10-14(4)19-16(17)11-15/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one has a molecular weight of 262.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methylpyran-2-one is sourced from PubChem (CID 67958550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).