(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'}

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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).