7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C30H50F6O3Si2 — CID 76584705

IUPAC7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCCC(C)(CC#CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCCC21C)O[Si](C)(C)C
InChIInChI=1S/C30H50F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h22,24H,11-12,14-20H2,1-10H3
InChIKeyQPJPEVLHGAFZNH-UHFFFAOYSA-N
MW628.89 g/mol
LogP9.69
Rot. Bonds10

About 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 76584705) has the molecular formula C30H50F6O3Si2 and a molecular weight of 628.89 g/mol. Its IUPAC name is 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID76584705
Molecular FormulaC30H50F6O3Si2
Molecular Weight628.89 g/mol
Exact Mass628.32
IUPAC Name7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCCC(C)(CC#CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCCC21C)O[Si](C)(C)C
InChIInChI=1S/C30H50F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h22,24H,11-12,14-20H2,1-10H3
InChIKeyQPJPEVLHGAFZNH-UHFFFAOYSA-N
XLogP9.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 76584705) is 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(CCCC(C)(CC#CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1CCC2C(=O)CCCC21C)O[Si](C)(C)C.
What is the InChIKey of 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is QPJPEVLHGAFZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50F6O3Si2/c1-25(2,38-40(5,6)7)17-12-18-26(3,24-16-15-22-23(37)14-11-20-27(22,24)4)19-13-21-28(29(31,32)33,30(34,35)36)39-41(8,9)10/h22,24H,11-12,14-20H2,1-10H3.
What are the key properties of 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 628.89 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-2,10-bis(trimethylsilyloxy)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 76584705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).