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

C19H26F8O4 — CID 91693704

IUPAC4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C19H26F8O4/c1-16(2,3)11-4-6-12(7-5-11)31-14(29)9-8-13(28)30-10-17(22,23)19(26,27)18(24,25)15(20)21/h11-12,15H,4-10H2,1-3H3
InChIKeyALFDCIGAPMNZBT-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.63
Rot. Bonds9

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

4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91693704) has the molecular formula C19H26F8O4 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91693704
Molecular FormulaC19H26F8O4
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C19H26F8O4/c1-16(2,3)11-4-6-12(7-5-11)31-14(29)9-8-13(28)30-10-17(22,23)19(26,27)18(24,25)15(20)21/h11-12,15H,4-10H2,1-3H3
InChIKeyALFDCIGAPMNZBT-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.63
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 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91693704) is 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CC(C)(C)C1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is ALFDCIGAPMNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F8O4/c1-16(2,3)11-4-6-12(7-5-11)31-14(29)9-8-13(28)30-10-17(22,23)19(26,27)18(24,25)15(20)21/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 470.40 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-tert-butylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91693704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).