2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one

C15H22O3 — CID 155548228

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/COC1C=C(C)C(=O)O1
InChIInChI=1S/C15H22O3/c1-11(2)6-5-7-12(3)8-9-17-14-10-13(4)15(16)18-14/h6,8,10,14H,5,7,9H2,1-4H3/b12-8+
InChIKeyQXOZKZRCDHETPZ-XYOKQWHBSA-N
MW250.34 g/mol
LogP3.52
Rot. Bonds6

About 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one (PubChem CID 155548228) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
PubChem CID155548228
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/COC1C=C(C)C(=O)O1
InChIInChI=1S/C15H22O3/c1-11(2)6-5-7-12(3)8-9-17-14-10-13(4)15(16)18-14/h6,8,10,14H,5,7,9H2,1-4H3/b12-8+
InChIKeyQXOZKZRCDHETPZ-XYOKQWHBSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one (CID 155548228) is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one is CC(C)=CCC/C(C)=C/COC1C=C(C)C(=O)O1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one?
The InChIKey is QXOZKZRCDHETPZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)6-5-7-12(3)8-9-17-14-10-13(4)15(16)18-14/h6,8,10,14H,5,7,9H2,1-4H3/b12-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one?
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one has a molecular weight of 250.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 155548228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).