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

C21H26O2 — CID 122662622

IUPAC(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C21H26O2/c1-16(2)9-7-10-17(3)11-8-14-19-15-20(23-21(19)22)18-12-5-4-6-13-18/h4-6,9,11-13,15,20H,7-8,10,14H2,1-3H3/b17-11+/t20-/m1/s1
InChIKeyYANVIRLIOADWFE-FVECTHPASA-N
MW310.44 g/mol
LogP5.68
Rot. Bonds7

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

(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one (PubChem CID 122662622) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one
PubChem CID122662622
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C21H26O2/c1-16(2)9-7-10-17(3)11-8-14-19-15-20(23-21(19)22)18-12-5-4-6-13-18/h4-6,9,11-13,15,20H,7-8,10,14H2,1-3H3/b17-11+/t20-/m1/s1
InChIKeyYANVIRLIOADWFE-FVECTHPASA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.68
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

Dibutyl Phthalate
CID 3026
Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Butylphthalide
CID 61361
Methyl Benzoate
CID 7150
Crotoxyphos
CID 5371578
Dipentyl phthalate
CID 8561
Butyl Benzoate
CID 8698
Dihexyl phthalate
CID 6786
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one?
The IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one (CID 122662622) is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2)OC1=O.
What is the InChIKey of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one?
The InChIKey is YANVIRLIOADWFE-FVECTHPASA-N. The full InChI is InChI=1S/C21H26O2/c1-16(2)9-7-10-17(3)11-8-14-19-15-20(23-21(19)22)18-12-5-4-6-13-18/h4-6,9,11-13,15,20H,7-8,10,14H2,1-3H3/b17-11+/t20-/m1/s1.
What are the key properties of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one?
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one has a molecular weight of 310.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-phenyl-2H-furan-5-one is sourced from PubChem (CID 122662622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).