ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate

C13H21F3O3 — CID 134859739

IUPACethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate
SMILESCCOC(=O)[C@](O)(CC(C)=CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h7,18H,6,8H2,1-5H3/t12-/m1/s1
InChIKeyGSZZPLLWUCDXOK-GFCCVEGCSA-N
MW282.30 g/mol
LogP3.23
Rot. Bonds4

About ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate

ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate (PubChem CID 134859739) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate
PubChem CID134859739
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Nameethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate
SMILESCCOC(=O)[C@](O)(CC(C)=CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h7,18H,6,8H2,1-5H3/t12-/m1/s1
InChIKeyGSZZPLLWUCDXOK-GFCCVEGCSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
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 ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate?
The IUPAC name of ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate (CID 134859739) is ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate is CCOC(=O)[C@](O)(CC(C)=CC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate?
The InChIKey is GSZZPLLWUCDXOK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-6-19-10(17)12(18,13(14,15)16)8-9(2)7-11(3,4)5/h7,18H,6,8H2,1-5H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate?
ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate has a molecular weight of 282.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-4,6,6-trimethyl-2-(trifluoromethyl)hept-4-enoate is sourced from PubChem (CID 134859739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).