[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate

C16H27F3O5S — CID 122545219

IUPAC[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](C)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C16H27F3O5S/c1-11(8-7-9-23-14(20)15(4,5)6)10-12(2)13(3)24-25(21,22)16(17,18)19/h11-12H,3,7-10H2,1-2,4-6H3/t11-,12?/m1/s1
InChIKeyTYPMVLBTIWIDNU-JHJMLUEUSA-N
MW388.45 g/mol
LogP4.40
Rot. Bonds9

About [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate

[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate (PubChem CID 122545219) has the molecular formula C16H27F3O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
PubChem CID122545219
Molecular FormulaC16H27F3O5S
Molecular Weight388.45 g/mol
Exact Mass388.15
IUPAC Name[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](C)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C16H27F3O5S/c1-11(8-7-9-23-14(20)15(4,5)6)10-12(2)13(3)24-25(21,22)16(17,18)19/h11-12H,3,7-10H2,1-2,4-6H3/t11-,12?/m1/s1
InChIKeyTYPMVLBTIWIDNU-JHJMLUEUSA-N
XLogP4.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 90206672
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate
CID 56933723
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 118180401
[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58077683
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
3-chlorobutyl 2,2-dimethylpropanoate
CID 11672837
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
CID 102031131

Frequently Asked Questions

What is the IUPAC name of [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate (CID 122545219) is [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate is C=C(OS(=O)(=O)C(F)(F)F)C(C)C[C@H](C)CCCOC(=O)C(C)(C)C.
What is the InChIKey of [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate?
The InChIKey is TYPMVLBTIWIDNU-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H27F3O5S/c1-11(8-7-9-23-14(20)15(4,5)6)10-12(2)13(3)24-25(21,22)16(17,18)19/h11-12H,3,7-10H2,1-2,4-6H3/t11-,12?/m1/s1.
What are the key properties of [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate?
[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate has a molecular weight of 388.45 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122545219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).