1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C12H19F3O4 — CID 91732343

IUPAC1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-4-5-8(2)18-10(16)6-7-11(17)19-9(3)12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyHXMIVHVJLIMLJB-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.99
Rot. Bonds7

About 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732343) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732343
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-4-5-8(2)18-10(16)6-7-11(17)19-9(3)12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyHXMIVHVJLIMLJB-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732343) is 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCCC(C)OC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is HXMIVHVJLIMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-5-8(2)18-10(16)6-7-11(17)19-9(3)12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentan-2-yl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).