(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

C26H48F2O2Si — CID 164705736

IUPAC(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)CCC(C)C1CCC2/C(=C/CO)CCCC21C
InChIInChI=1S/C26H48F2O2Si/c1-8-31(9-2,10-3)30-24(5,6)26(27,28)18-15-20(4)22-13-14-23-21(16-19-29)12-11-17-25(22,23)7/h16,20,22-23,29H,8-15,17-19H2,1-7H3/b21-16+
InChIKeyHUFWVQIMXZFGAX-LTGZKZEYSA-N
MW458.75 g/mol
LogP7.97
Rot. Bonds11

About (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (PubChem CID 164705736) has the molecular formula C26H48F2O2Si and a molecular weight of 458.75 g/mol. Its IUPAC name is (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
PubChem CID164705736
Molecular FormulaC26H48F2O2Si
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)CCC(C)C1CCC2/C(=C/CO)CCCC21C
InChIInChI=1S/C26H48F2O2Si/c1-8-31(9-2,10-3)30-24(5,6)26(27,28)18-15-20(4)22-13-14-23-21(16-19-29)12-11-17-25(22,23)7/h16,20,22-23,29H,8-15,17-19H2,1-7H3/b21-16+
InChIKeyHUFWVQIMXZFGAX-LTGZKZEYSA-N
XLogP7.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The IUPAC name of (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (CID 164705736) is (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The canonical SMILES for (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is CC[Si](CC)(CC)OC(C)(C)C(F)(F)CCC(C)C1CCC2/C(=C/CO)CCCC21C.
What is the InChIKey of (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
The InChIKey is HUFWVQIMXZFGAX-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H48F2O2Si/c1-8-31(9-2,10-3)30-24(5,6)26(27,28)18-15-20(4)22-13-14-23-21(16-19-29)12-11-17-25(22,23)7/h16,20,22-23,29H,8-15,17-19H2,1-7H3/b21-16+.
What are the key properties of (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?
(2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol has a molecular weight of 458.75 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(5,5-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is sourced from PubChem (CID 164705736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).