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

C16H24F4O4 — CID 91704563

IUPAC5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1C
InChIInChI=1S/C16H24F4O4/c1-10-6-7-12(8-11(10)2)24-14(22)5-3-4-13(21)23-9-16(19,20)15(17)18/h10-12,15H,3-9H2,1-2H3
InChIKeyINGDEJDCLILKCP-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.97
Rot. Bonds8

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

5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91704563) has the molecular formula C16H24F4O4 and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91704563
Molecular FormulaC16H24F4O4
Molecular Weight356.36 g/mol
Exact Mass356.16
IUPAC Name5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1C
InChIInChI=1S/C16H24F4O4/c1-10-6-7-12(8-11(10)2)24-14(22)5-3-4-13(21)23-9-16(19,20)15(17)18/h10-12,15H,3-9H2,1-2H3
InChIKeyINGDEJDCLILKCP-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91704563) is 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CC1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)CC1C.
What is the InChIKey of 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is INGDEJDCLILKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O4/c1-10-6-7-12(8-11(10)2)24-14(22)5-3-4-13(21)23-9-16(19,20)15(17)18/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 356.36 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91704563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).