4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate

C13H21F3O4 — CID 91727985

IUPAC4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3O4/c1-4-5-10(9(2)3)20-12(18)7-6-11(17)19-8-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyIEROHXWWZOTHJZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds8

About 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate

4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate (PubChem CID 91727985) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate
PubChem CID91727985
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCC(OC(=O)CCC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3O4/c1-4-5-10(9(2)3)20-12(18)7-6-11(17)19-8-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyIEROHXWWZOTHJZ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) 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 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate?
The IUPAC name of 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate (CID 91727985) is 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate?
The canonical SMILES for 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate is CCCC(OC(=O)CCC(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate?
The InChIKey is IEROHXWWZOTHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-4-5-10(9(2)3)20-12(18)7-6-11(17)19-8-13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate?
4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) butanedioate is sourced from PubChem (CID 91727985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).