[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate

C12H13F3O4 — CID 59711388

IUPAC[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)F)C(=O)OC2CCCC21
InChIInChI=1S/C12H13F3O4/c1-6(2)9(16)19-11(12(13,14)15)7-4-3-5-8(7)18-10(11)17/h7-8H,1,3-5H2,2H3
InChIKeyDLKRLKAERYCLFG-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.13
Rot. Bonds2

About [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate

[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate (PubChem CID 59711388) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
PubChem CID59711388
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)F)C(=O)OC2CCCC21
InChIInChI=1S/C12H13F3O4/c1-6(2)9(16)19-11(12(13,14)15)7-4-3-5-8(7)18-10(11)17/h7-8H,1,3-5H2,2H3
InChIKeyDLKRLKAERYCLFG-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.13
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 [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate (CID 59711388) is [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)F)C(=O)OC2CCCC21.
What is the InChIKey of [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate?
The InChIKey is DLKRLKAERYCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-6(2)9(16)19-11(12(13,14)15)7-4-3-5-8(7)18-10(11)17/h7-8H,1,3-5H2,2H3.
What are the key properties of [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate?
[2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate has a molecular weight of 278.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59711388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).