(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

C9H9F3O4 — CID 20612651

IUPAC(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCOC1=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c1-5(9(10,11)12)6(13)16-8(2)3-4-15-7(8)14/h1,3-4H2,2H3
InChIKeyMCQKWKXPMPSMEZ-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.35
Rot. Bonds2

About (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate

(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 20612651) has the molecular formula C9H9F3O4 and a molecular weight of 238.16 g/mol. Its IUPAC name is (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID20612651
Molecular FormulaC9H9F3O4
Molecular Weight238.16 g/mol
Exact Mass238.05
IUPAC Name(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCOC1=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4/c1-5(9(10,11)12)6(13)16-8(2)3-4-15-7(8)14/h1,3-4H2,2H3
InChIKeyMCQKWKXPMPSMEZ-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate (CID 20612651) is (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCOC1=O)C(F)(F)F.
What is the InChIKey of (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is MCQKWKXPMPSMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4/c1-5(9(10,11)12)6(13)16-8(2)3-4-15-7(8)14/h1,3-4H2,2H3.
What are the key properties of (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate?
(3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 238.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxooxolan-3-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 20612651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).