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

C15H22O2 — CID 90474105

IUPAC3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3/b13-8+
InChIKeyFNHHDLJGCKAXKZ-MDWZMJQESA-N
MW234.34 g/mol
LogP3.94
Rot. Bonds6

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

3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (PubChem CID 90474105) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
PubChem CID90474105
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3/b13-8+
InChIKeyFNHHDLJGCKAXKZ-MDWZMJQESA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Farnesyl acetate
CID 94403
Geranyl propionate
CID 5355853
Hexyl 2-hexenoate, (2E)-
CID 6435861

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (CID 90474105) is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The InChIKey is FNHHDLJGCKAXKZ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3/b13-8+.
What are the key properties of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 90474105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).