methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate

C9H13F3O3 — CID 102191546

IUPACmethyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)C(F)(F)F)OC
InChIInChI=1S/C9H13F3O3/c1-6(9(10,11)12)4-5-7(14-2)8(13)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m0/s1
InChIKeyKKYVMJOCTZWABP-UGLWGPHMSA-N
MW226.19 g/mol
LogP1.93
Rot. Bonds4

About methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate

methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate (PubChem CID 102191546) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate
PubChem CID102191546
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namemethyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)C(F)(F)F)OC
InChIInChI=1S/C9H13F3O3/c1-6(9(10,11)12)4-5-7(14-2)8(13)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m0/s1
InChIKeyKKYVMJOCTZWABP-UGLWGPHMSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate?
The IUPAC name of methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate (CID 102191546) is methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate.
What is the SMILES notation for methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate?
The canonical SMILES for methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate is COC(=O)[C@H](/C=C/[C@H](C)C(F)(F)F)OC.
What is the InChIKey of methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate?
The InChIKey is KKYVMJOCTZWABP-UGLWGPHMSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-6(9(10,11)12)4-5-7(14-2)8(13)15-3/h4-7H,1-3H3/b5-4+/t6-,7-/m0/s1.
What are the key properties of methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate?
methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate has a molecular weight of 226.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,5S)-6,6,6-trifluoro-2-methoxy-5-methylhex-3-enoate is sourced from PubChem (CID 102191546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).