ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate

C10H15F3O3 — CID 135016465

IUPACethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CC)[C@@H](O)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-7(9(15)10(11,12)13)5-6-8(14)16-4-2/h5-7,9,15H,3-4H2,1-2H3/b6-5+/t7-,9-/m1/s1
InChIKeyCAHPIQCMDWCBCJ-VZRAIFRISA-N
MW240.22 g/mol
LogP2.06
Rot. Bonds5

About ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate

ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate (PubChem CID 135016465) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate
PubChem CID135016465
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](CC)[C@@H](O)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-7(9(15)10(11,12)13)5-6-8(14)16-4-2/h5-7,9,15H,3-4H2,1-2H3/b6-5+/t7-,9-/m1/s1
InChIKeyCAHPIQCMDWCBCJ-VZRAIFRISA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate (CID 135016465) is ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate is CCOC(=O)/C=C/[C@@H](CC)[C@@H](O)C(F)(F)F.
What is the InChIKey of ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate?
The InChIKey is CAHPIQCMDWCBCJ-VZRAIFRISA-N. The full InChI is InChI=1S/C10H15F3O3/c1-3-7(9(15)10(11,12)13)5-6-8(14)16-4-2/h5-7,9,15H,3-4H2,1-2H3/b6-5+/t7-,9-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate?
ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate has a molecular weight of 240.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-4-ethyl-6,6,6-trifluoro-5-hydroxyhex-2-enoate is sourced from PubChem (CID 135016465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).