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

C14H20F4O4 — CID 91700763

IUPAC1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C14H20F4O4/c15-13(16)14(17,18)9-22-12(20)7-6-11(19)21-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyRPPXGNIYOTWHAZ-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.33
Rot. Bonds8

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

1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91700763) has the molecular formula C14H20F4O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91700763
Molecular FormulaC14H20F4O4
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C14H20F4O4/c15-13(16)14(17,18)9-22-12(20)7-6-11(19)21-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyRPPXGNIYOTWHAZ-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(cyclohexylmethyl) 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-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91700763) is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is RPPXGNIYOTWHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O4/c15-13(16)14(17,18)9-22-12(20)7-6-11(19)21-8-10-4-2-1-3-5-10/h10,13H,1-9H2.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 328.30 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91700763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).