5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate

C14H23F3O4 — CID 91732434

IUPAC5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C14H23F3O4/c1-4-6-11(10(2)3)21-13(19)8-5-7-12(18)20-9-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyJQWJYMWLZXJVSB-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.63
Rot. Bonds9

About 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate

5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91732434) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91732434
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C14H23F3O4/c1-4-6-11(10(2)3)21-13(19)8-5-7-12(18)20-9-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyJQWJYMWLZXJVSB-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate 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 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91732434) is 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is JQWJYMWLZXJVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-4-6-11(10(2)3)21-13(19)8-5-7-12(18)20-9-14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate?
5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylhexan-3-yl) 1-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91732434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).