5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate

C15H27FO4 — CID 91723641

IUPAC5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCCF
InChIInChI=1S/C15H27FO4/c1-3-5-7-13(4-2)12-20-15(18)9-6-8-14(17)19-11-10-16/h13H,3-12H2,1-2H3
InChIKeyVLMRTSFIKYZUFT-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.43
Rot. Bonds12

About 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate

5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate (PubChem CID 91723641) has the molecular formula C15H27FO4 and a molecular weight of 290.38 g/mol. Its IUPAC name is 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate
PubChem CID91723641
Molecular FormulaC15H27FO4
Molecular Weight290.38 g/mol
Exact Mass290.19
IUPAC Name5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCCF
InChIInChI=1S/C15H27FO4/c1-3-5-7-13(4-2)12-20-15(18)9-6-8-14(17)19-11-10-16/h13H,3-12H2,1-2H3
InChIKeyVLMRTSFIKYZUFT-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) 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-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate?
The IUPAC name of 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate (CID 91723641) is 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate.
What is the SMILES notation for 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate?
The canonical SMILES for 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCCF.
What is the InChIKey of 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate?
The InChIKey is VLMRTSFIKYZUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FO4/c1-3-5-7-13(4-2)12-20-15(18)9-6-8-14(17)19-11-10-16/h13H,3-12H2,1-2H3.
What are the key properties of 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate?
5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate has a molecular weight of 290.38 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylhexyl) 1-O-(2-fluoroethyl) pentanedioate is sourced from PubChem (CID 91723641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).