2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate

C14H21F7O2 — CID 88580459

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H21F7O2/c1-8(2)6-11(5,9(3)4)10(22)23-7-12(15,16)13(17,18)14(19,20)21/h8-9H,6-7H2,1-5H3
InChIKeyHNHISAXDTKYAEO-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.07
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate

2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 88580459) has the molecular formula C14H21F7O2 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID88580459
Molecular FormulaC14H21F7O2
Molecular Weight354.31 g/mol
Exact Mass354.14
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H21F7O2/c1-8(2)6-11(5,9(3)4)10(22)23-7-12(15,16)13(17,18)14(19,20)21/h8-9H,6-7H2,1-5H3
InChIKeyHNHISAXDTKYAEO-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,2-difluoroethyl)-2,3,3,4,4,5-hexafluoropentyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163585067
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
2,3-dimethylbutan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 90329075
(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 167328919
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
CID 162556253
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123158747
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 88580459) is 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is HNHISAXDTKYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2/c1-8(2)6-11(5,9(3)4)10(22)23-7-12(15,16)13(17,18)14(19,20)21/h8-9H,6-7H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate?
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 354.31 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 88580459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).