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

C22H28O2 — CID 122662616

IUPAC(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O
InChIInChI=1S/C22H28O2/c1-16(2)7-5-8-17(3)9-6-10-20-15-21(24-22(20)23)19-13-11-18(4)12-14-19/h7,9,11-15,21H,5-6,8,10H2,1-4H3/b17-9+/t21-/m1/s1
InChIKeyLXSHLGKPFRFVQV-DDPFVEHASA-N
MW324.46 g/mol
LogP5.99
Rot. Bonds7

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

(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one (PubChem CID 122662616) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one
PubChem CID122662616
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O
InChIInChI=1S/C22H28O2/c1-16(2)7-5-8-17(3)9-6-10-20-15-21(24-22(20)23)19-13-11-18(4)12-14-19/h7,9,11-15,21H,5-6,8,10H2,1-4H3/b17-9+/t21-/m1/s1
InChIKeyLXSHLGKPFRFVQV-DDPFVEHASA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one with MolForge

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Related Compounds

Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Di-(2-ethylhexyl) terephthalate
CID 22932
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Benzyl butyrate
CID 7650
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353
Benzyl tiglate
CID 250096

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one?
The IUPAC name of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one (CID 122662616) is (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one?
The canonical SMILES for (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C)cc2)OC1=O.
What is the InChIKey of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one?
The InChIKey is LXSHLGKPFRFVQV-DDPFVEHASA-N. The full InChI is InChI=1S/C22H28O2/c1-16(2)7-5-8-17(3)9-6-10-20-15-21(24-22(20)23)19-13-11-18(4)12-14-19/h7,9,11-15,21H,5-6,8,10H2,1-4H3/b17-9+/t21-/m1/s1.
What are the key properties of (2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one?
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-methylphenyl)-2H-furan-5-one has a molecular weight of 324.46 g/mol, XLogP of 5.99, 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-(4-methylphenyl)-2H-furan-5-one is sourced from PubChem (CID 122662616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).