2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one

C22H30F2O4 — CID 166782137

IUPAC2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CCC=C(F)F)C1=O
InChIInChI=1S/C22H30F2O4/c1-14(10-7-11-18(23)24)8-6-9-15(2)12-13-17-16(3)19(25)21(27-4)22(28-5)20(17)26/h8,11-12,19,25H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+
InChIKeyHEWSUMRKMZKDEV-DYHGJXMBSA-N
MW396.47 g/mol
LogP5.37
Rot. Bonds10

About 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one

2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 166782137) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
PubChem CID166782137
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CCC=C(F)F)C1=O
InChIInChI=1S/C22H30F2O4/c1-14(10-7-11-18(23)24)8-6-9-15(2)12-13-17-16(3)19(25)21(27-4)22(28-5)20(17)26/h8,11-12,19,25H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+
InChIKeyHEWSUMRKMZKDEV-DYHGJXMBSA-N
XLogP5.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one (CID 166782137) is 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is COC1=C(OC)C(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CCC=C(F)F)C1=O.
What is the InChIKey of 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is HEWSUMRKMZKDEV-DYHGJXMBSA-N. The full InChI is InChI=1S/C22H30F2O4/c1-14(10-7-11-18(23)24)8-6-9-15(2)12-13-17-16(3)19(25)21(27-4)22(28-5)20(17)26/h8,11-12,19,25H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+.
What are the key properties of 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one?
2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 396.47 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-11,11-difluoro-3,7-dimethylundeca-2,6,10-trienyl]-4-hydroxy-5,6-dimethoxy-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 166782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).