ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate

C12H19F3O2 — CID 142060184

IUPACethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate
SMILESC=C(CC(CCCC)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-4-6-7-10(11(16)17-5-2)8-9(3)12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyARQGRILDPKFFDQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate

ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate (PubChem CID 142060184) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate
PubChem CID142060184
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Nameethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate
SMILESC=C(CC(CCCC)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-4-6-7-10(11(16)17-5-2)8-9(3)12(13,14)15/h10H,3-8H2,1-2H3
InChIKeyARQGRILDPKFFDQ-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate (CID 142060184) is ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate is C=C(CC(CCCC)C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate?
The InChIKey is ARQGRILDPKFFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-4-6-7-10(11(16)17-5-2)8-9(3)12(13,14)15/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate?
ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate has a molecular weight of 252.28 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)prop-2-enyl]hexanoate is sourced from PubChem (CID 142060184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).