1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C15H22F4O4 — CID 91697760

IUPAC1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)7-6-12(20)22-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2
InChIKeyUBLGWVLRDBLLQZ-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.72
Rot. Bonds9

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

1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91697760) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91697760
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)7-6-12(20)22-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2
InChIKeyUBLGWVLRDBLLQZ-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-cyclohexylethyl) 4-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 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91697760) is 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is UBLGWVLRDBLLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)7-6-12(20)22-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2.
What are the key properties of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 342.33 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91697760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).