4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate

C15H24F4O4 — CID 91693659

IUPAC4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C15H24F4O4/c1-10(7-14(2,3)4)8-22-11(20)5-6-12(21)23-9-15(18,19)13(16)17/h10,13H,5-9H2,1-4H3
InChIKeyLEDHNTIUKHYGJA-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.83
Rot. Bonds9

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

4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (PubChem CID 91693659) has the molecular formula C15H24F4O4 and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
PubChem CID91693659
Molecular FormulaC15H24F4O4
Molecular Weight344.35 g/mol
Exact Mass344.16
IUPAC Name4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate
SMILESCC(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CC(C)(C)C
InChIInChI=1S/C15H24F4O4/c1-10(7-14(2,3)4)8-22-11(20)5-6-12(21)23-9-15(18,19)13(16)17/h10,13H,5-9H2,1-4H3
InChIKeyLEDHNTIUKHYGJA-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693641
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethylpentyl ester
CID 91693703
Succinic acid, 2-methylhex-3-yl 2,2,2-trifluoroethyl ester
CID 91727985
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpentyl ester
CID 91732364
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylpentyl ester
CID 91732373
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, 2,2,3,3-tetrafluoropropyl neopentyl ester
CID 91734903
Succinic acid, 3-methylbutyl 2,2,3,3-tetrafluoropropyl ester
CID 91734910
Succinic acid, 2,2,3,3-tetrafluoropropyl 2-methylbutyl ester
CID 91734911

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The IUPAC name of 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate (CID 91693659) is 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The canonical SMILES for 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is CC(COC(=O)CCC(=O)OCC(F)(F)C(F)F)CC(C)(C)C.
What is the InChIKey of 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
The InChIKey is LEDHNTIUKHYGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F4O4/c1-10(7-14(2,3)4)8-22-11(20)5-6-12(21)23-9-15(18,19)13(16)17/h10,13H,5-9H2,1-4H3.
What are the key properties of 4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate?
4-O-(2,2,3,3-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate has a molecular weight of 344.35 g/mol, XLogP of 3.83, 9 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-tetrafluoropropyl) 1-O-(2,4,4-trimethylpentyl) butanedioate is sourced from PubChem (CID 91693659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).