4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C15H22F4O4 — CID 91700717

IUPAC4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C1
InChIInChI=1S/C15H22F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h9-11,14H,3-8H2,1-2H3
InChIKeyAZYZLRYWBGOYTN-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.58
Rot. Bonds7

About 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91700717) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91700717
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C1
InChIInChI=1S/C15H22F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h9-11,14H,3-8H2,1-2H3
InChIKeyAZYZLRYWBGOYTN-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) 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-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91700717) is 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C1.
What is the InChIKey of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is AZYZLRYWBGOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O4/c1-9-5-10(2)7-11(6-9)23-13(21)4-3-12(20)22-8-15(18,19)14(16)17/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 342.33 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91700717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).