5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C20H28F8O4 — CID 91693710

IUPAC5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C20H28F8O4/c1-17(2,3)12-7-9-13(10-8-12)32-15(30)6-4-5-14(29)31-11-18(23,24)20(27,28)19(25,26)16(21)22/h12-13,16H,4-11H2,1-3H3
InChIKeyWJAXMOVDIIRVRJ-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.02
Rot. Bonds10

About 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91693710) has the molecular formula C20H28F8O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91693710
Molecular FormulaC20H28F8O4
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Name5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C20H28F8O4/c1-17(2,3)12-7-9-13(10-8-12)32-15(30)6-4-5-14(29)31-11-18(23,24)20(27,28)19(25,26)16(21)22/h12-13,16H,4-11H2,1-3H3
InChIKeyWJAXMOVDIIRVRJ-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate with MolForge

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-tert-butylcyclohexyl ester
CID 91693377
Glutaric acid, 1,1,1-trifluoroprop-2-yl trans-4-tert-butylcyclohexyl ester
CID 91693449
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693704
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700611
Glutaric acid, 3,5-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91700612
Glutaric acid, 3,4-dimethylcyclohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91704563
Glutaric acid, 3,4-dimethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91704565
Glutaric acid, 3,4-dimethylcyclohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704672
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, 2-ethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91734312
Succinic acid, 2,2,3,3-tetrafluoropropyl trans-4-tert-butylcyclohexyl ester
CID 91734906

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91693710) is 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CC(C)(C)C1CCC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is WJAXMOVDIIRVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F8O4/c1-17(2,3)12-7-9-13(10-8-12)32-15(30)6-4-5-14(29)31-11-18(23,24)20(27,28)19(25,26)16(21)22/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 484.42 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91693710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).