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

C25H34O2 — CID 122662634

IUPAC(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)(C)C)cc2)OC1=O
InChIInChI=1S/C25H34O2/c1-18(2)9-7-10-19(3)11-8-12-21-17-23(27-24(21)26)20-13-15-22(16-14-20)25(4,5)6/h9,11,13-17,23H,7-8,10,12H2,1-6H3/b19-11+/t23-/m1/s1
InChIKeyLKUMSNIZHCXTOE-QNJILJPISA-N
MW366.55 g/mol
LogP6.98
Rot. Bonds7

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

(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (PubChem CID 122662634) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
PubChem CID122662634
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)(C)C)cc2)OC1=O
InChIInChI=1S/C25H34O2/c1-18(2)9-7-10-19(3)11-8-12-21-17-23(27-24(21)26)20-13-15-22(16-14-20)25(4,5)6/h9,11,13-17,23H,7-8,10,12H2,1-6H3/b19-11+/t23-/m1/s1
InChIKeyLKUMSNIZHCXTOE-QNJILJPISA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.98
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)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one (CID 122662634) is (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccc(C(C)(C)C)cc2)OC1=O.
What is the InChIKey of (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
The InChIKey is LKUMSNIZHCXTOE-QNJILJPISA-N. The full InChI is InChI=1S/C25H34O2/c1-18(2)9-7-10-19(3)11-8-12-21-17-23(27-24(21)26)20-13-15-22(16-14-20)25(4,5)6/h9,11,13-17,23H,7-8,10,12H2,1-6H3/b19-11+/t23-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one?
(2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one has a molecular weight of 366.55 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenyl)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 122662634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).