[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C13H10F14O4 — CID 91694758

IUPAC[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F14O4/c1-5(4-31-7(29)9(16,17)11(20,21)13(25,26)27)2-3-30-6(28)8(14,15)10(18,19)12(22,23)24/h5H,2-4H2,1H3
InChIKeyDSSSASSXAGZFOT-UHFFFAOYSA-N
MW496.19 g/mol
LogP4.76
Rot. Bonds9

About [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694758) has the molecular formula C13H10F14O4 and a molecular weight of 496.19 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694758
Molecular FormulaC13H10F14O4
Molecular Weight496.19 g/mol
Exact Mass496.04
IUPAC Name[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F14O4/c1-5(4-31-7(29)9(16,17)11(20,21)13(25,26)27)2-3-30-6(28)8(14,15)10(18,19)12(22,23)24/h5H,2-4H2,1H3
InChIKeyDSSSASSXAGZFOT-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 54.76
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

2-(2-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 14598735
2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91725228
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
1-propoxypropan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91691929
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 163073084
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694758) is [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DSSSASSXAGZFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F14O4/c1-5(4-31-7(29)9(16,17)11(20,21)13(25,26)27)2-3-30-6(28)8(14,15)10(18,19)12(22,23)24/h5H,2-4H2,1H3.
What are the key properties of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 496.19 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).