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

C16H20F8O4 — CID 91700913

IUPAC4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C16H20F8O4/c1-9-2-4-10(5-3-9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,2-8H2,1H3
InChIKeyTYJAEFVTVKIEHJ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.60
Rot. Bonds9

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

4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91700913) has the molecular formula C16H20F8O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91700913
Molecular FormulaC16H20F8O4
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1CCC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C16H20F8O4/c1-9-2-4-10(5-3-9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,2-8H2,1H3
InChIKeyTYJAEFVTVKIEHJ-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate with MolForge

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-tert-butylcyclohexyl ester
CID 91693377
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-4-tert-butylcyclohexyl ester
CID 91693704
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-cyclohexylethyl ester
CID 91697678
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-cyclohexylethyl ester
CID 91697760
Succinic acid, 2,2,3,3-tetrafluoropropyl 3,5-dimethylcyclohexyl ester
CID 91700717
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3,5-dimethylcyclohexyl ester
CID 91700737
Succinic acid, cyclohexylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91700747
Succinic acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700761
Succinic acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700763
Succinic acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700764
Succinic acid, cyclohexylmethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91700826
Succinic acid, 1,1,1-trifluoroprop-2-yl 1-cyclopentylethyl ester
CID 91732314

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91700913) is 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CC1CCC(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-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is TYJAEFVTVKIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F8O4/c1-9-2-4-10(5-3-9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,2-8H2,1H3.
What are the key properties of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 428.32 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91700913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).