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

C17H24F8O4 — CID 91693703

IUPAC4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C17H24F8O4/c1-10(7-14(2,3)4)8-28-11(26)5-6-12(27)29-9-15(20,21)17(24,25)16(22,23)13(18)19/h10,13H,5-9H2,1-4H3
InChIKeySKGHVJWFGRAOTQ-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.10
Rot. Bonds11

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

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91693703) has the molecular formula C17H24F8O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91693703
Molecular FormulaC17H24F8O4
Molecular Weight444.36 g/mol
Exact Mass444.15
IUPAC Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C17H24F8O4/c1-10(7-14(2,3)4)8-28-11(26)5-6-12(27)29-9-15(20,21)17(24,25)16(22,23)13(18)19/h10,13H,5-9H2,1-4H3
InChIKeySKGHVJWFGRAOTQ-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693641
Succinic acid, 2,2,3,3-tetrafluoropropyl 2,4,4-trimethylpentyl ester
CID 91693659
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpentyl ester
CID 91732364
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpent-3-yl ester
CID 91732375
Succinic acid, 1,1,1-trifluoroprop-2-yl 4-methylpent-2-yl ester
CID 91732376
Succinic acid, 1,1,1-trifluoroprop-2-yl 2,4-dimethylpent-3-yl ester
CID 91732389
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-methylpentyl ester
CID 91734902
Succinic acid, 3-methylbutyl 2,2,3,3-tetrafluoropropyl ester
CID 91734910
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-methylbutyl ester
CID 91734911
Succinic acid, 2,2,3,3-tetrafluoropropyl 3-methylpentyl ester
CID 91734922
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-methylpent-3-yl ester
CID 91734923
Succinic acid, 2,2,3,3-tetrafluoropropyl 3,3-dimethylbut-2-yl ester
CID 91734924

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (CID 91693703) is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is CC(COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)C.
What is the InChIKey of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is SKGHVJWFGRAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O4/c1-10(7-14(2,3)4)8-28-11(26)5-6-12(27)29-9-15(20,21)17(24,25)16(22,23)13(18)19/h10,13H,5-9H2,1-4H3.
What are the key properties of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 444.36 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91693703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).