1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate

C16H22F6O4 — CID 91700765

IUPAC1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C16H22F6O4/c17-14(16(20,21)22)15(18,19)10-26-13(24)8-4-7-12(23)25-9-11-5-2-1-3-6-11/h11,14H,1-10H2
InChIKeyMHMOOVIVLUBWLI-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.36
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (PubChem CID 91700765) has the molecular formula C16H22F6O4 and a molecular weight of 392.34 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
PubChem CID91700765
Molecular FormulaC16H22F6O4
Molecular Weight392.34 g/mol
Exact Mass392.14
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1
InChIInChI=1S/C16H22F6O4/c17-14(16(20,21)22)15(18,19)10-26-13(24)8-4-7-12(23)25-9-11-5-2-1-3-6-11/h11,14H,1-10H2
InChIKeyMHMOOVIVLUBWLI-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) 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 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate (CID 91700765) is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)C(F)(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
The InChIKey is MHMOOVIVLUBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4/c17-14(16(20,21)22)15(18,19)10-26-13(24)8-4-7-12(23)25-9-11-5-2-1-3-6-11/h11,14H,1-10H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate has a molecular weight of 392.34 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,4,4,4-hexafluorobutyl) pentanedioate is sourced from PubChem (CID 91700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).