1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate

C11H15F3O4 — CID 54242500

IUPAC1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H15F3O4/c1-7(2)18-10(16)8(3)4-5-9(15)17-6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyQQZQYTHUJGJKGS-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.38
Rot. Bonds6

About 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate

1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate (PubChem CID 54242500) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate.

Molecular Properties

Compound Name1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate
PubChem CID54242500
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C11H15F3O4/c1-7(2)18-10(16)8(3)4-5-9(15)17-6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyQQZQYTHUJGJKGS-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.38
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 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate?
The IUPAC name of 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate (CID 54242500) is 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate.
What is the SMILES notation for 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate?
The canonical SMILES for 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate is C=C(CCC(=O)OCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate?
The InChIKey is QQZQYTHUJGJKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4/c1-7(2)18-10(16)8(3)4-5-9(15)17-6-11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate?
1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate has a molecular weight of 268.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propan-2-yl 5-O-(2,2,2-trifluoroethyl) 2-methylidenepentanedioate is sourced from PubChem (CID 54242500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).