3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one

C15H20O3 — CID 23726439

IUPAC3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CC(=O)C/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+
InChIKeyQLOFUNCZFNBXPM-LFYBBSHMSA-N
MW248.32 g/mol
LogP3.12
Rot. Bonds6

About 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one

3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one (PubChem CID 23726439) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one
PubChem CID23726439
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CC(=O)C/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+
InChIKeyQLOFUNCZFNBXPM-LFYBBSHMSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one (CID 23726439) is 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one is CC(C)=CC(=O)C/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one?
The InChIKey is QLOFUNCZFNBXPM-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+.
What are the key properties of 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one?
3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one has a molecular weight of 248.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 23726439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).