methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate

C15H27F3O2 — CID 131982827

IUPACmethyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
SMILESCOC(=O)[C@@H](C)CCCCCC[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-11(2)13(15(16,17)18)10-8-6-5-7-9-12(3)14(19)20-4/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyVOYIWUVXKRAXNE-STQMWFEESA-N
MW296.37 g/mol
LogP4.97
Rot. Bonds9

About methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate

methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate (PubChem CID 131982827) has the molecular formula C15H27F3O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate.

Molecular Properties

Compound Namemethyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
PubChem CID131982827
Molecular FormulaC15H27F3O2
Molecular Weight296.37 g/mol
Exact Mass296.20
IUPAC Namemethyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
SMILESCOC(=O)[C@@H](C)CCCCCC[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-11(2)13(15(16,17)18)10-8-6-5-7-9-12(3)14(19)20-4/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyVOYIWUVXKRAXNE-STQMWFEESA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate?
The IUPAC name of methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate (CID 131982827) is methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate.
What is the SMILES notation for methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate?
The canonical SMILES for methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate is COC(=O)[C@@H](C)CCCCCC[C@@H](C(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate?
The InChIKey is VOYIWUVXKRAXNE-STQMWFEESA-N. The full InChI is InChI=1S/C15H27F3O2/c1-11(2)13(15(16,17)18)10-8-6-5-7-9-12(3)14(19)20-4/h11-13H,5-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate?
methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate has a molecular weight of 296.37 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate is sourced from PubChem (CID 131982827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).