[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate

C9H8F6O3 — CID 146492780

IUPAC[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C9H8F6O3/c1-2-5(16)17-6-3-4-7(18-6,8(10,11)12)9(13,14)15/h2,6H,1,3-4H2
InChIKeyOCFGREVGDULAGJ-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.72
Rot. Bonds2

About [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate

[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate (PubChem CID 146492780) has the molecular formula C9H8F6O3 and a molecular weight of 278.15 g/mol. Its IUPAC name is [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate
PubChem CID146492780
Molecular FormulaC9H8F6O3
Molecular Weight278.15 g/mol
Exact Mass278.04
IUPAC Name[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C9H8F6O3/c1-2-5(16)17-6-3-4-7(18-6,8(10,11)12)9(13,14)15/h2,6H,1,3-4H2
InChIKeyOCFGREVGDULAGJ-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-2-methyl-1,3-dioxan-4-yl) prop-2-enoate
CID 175513416
(5-methyloxolan-2-yl) prop-2-enoate
CID 54024158
CID 159294157
CID 159294157
morpholin-2-yl prop-2-enoate
CID 22497789
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
trifluoromethyl prop-2-enoate
CID 10197737
(6-oxooxan-2-yl) prop-2-enoate
CID 67204371
(2,2-dihydroxycyclohexyl) prop-2-enoate
CID 156755647
(3-formyloxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89109150
(3-methyloxolan-2-yl) prop-2-enoate
CID 152547520
trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 166881081
spiro[4.6]undecan-4-yl prop-2-enoate
CID 164546838

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate?
The IUPAC name of [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate (CID 146492780) is [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate.
What is the SMILES notation for [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate?
The canonical SMILES for [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate is C=CC(=O)OC1CCC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate?
The InChIKey is OCFGREVGDULAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O3/c1-2-5(16)17-6-3-4-7(18-6,8(10,11)12)9(13,14)15/h2,6H,1,3-4H2.
What are the key properties of [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate?
[5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate has a molecular weight of 278.15 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(trifluoromethyl)oxolan-2-yl] prop-2-enoate is sourced from PubChem (CID 146492780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).