ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate

C12H13F3O3 — CID 102263617

IUPACethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(=O)C2CCCC12
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)8-6-4-3-5-7(6)10(16)9(8)12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyLZOJONSMCSWMDQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.41
Rot. Bonds2

About ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate

ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate (PubChem CID 102263617) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate
PubChem CID102263617
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(=O)C2CCCC12
InChIInChI=1S/C12H13F3O3/c1-2-18-11(17)8-6-4-3-5-7(6)10(16)9(8)12(13,14)15/h6-7H,2-5H2,1H3
InChIKeyLZOJONSMCSWMDQ-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate?
The IUPAC name of ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate (CID 102263617) is ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C(=O)C2CCCC12.
What is the InChIKey of ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate?
The InChIKey is LZOJONSMCSWMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-18-11(17)8-6-4-3-5-7(6)10(16)9(8)12(13,14)15/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate?
ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-pentalene-1-carboxylate is sourced from PubChem (CID 102263617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).