acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate

C9H12F4O4 — CID 59104627

IUPACacetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate
SMILESCCC(F)(F)C(F)(F)OCCC(=O)OC(C)=O
InChIInChI=1S/C9H12F4O4/c1-3-8(10,11)9(12,13)16-5-4-7(15)17-6(2)14/h3-5H2,1-2H3
InChIKeyRAQKUAWFWMUUPP-UHFFFAOYSA-N
MW260.18 g/mol
LogP2.12
Rot. Bonds6

About acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate

acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate (PubChem CID 59104627) has the molecular formula C9H12F4O4 and a molecular weight of 260.18 g/mol. Its IUPAC name is acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate.

Molecular Properties

Compound Nameacetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate
PubChem CID59104627
Molecular FormulaC9H12F4O4
Molecular Weight260.18 g/mol
Exact Mass260.07
IUPAC Nameacetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate
SMILESCCC(F)(F)C(F)(F)OCCC(=O)OC(C)=O
InChIInChI=1S/C9H12F4O4/c1-3-8(10,11)9(12,13)16-5-4-7(15)17-6(2)14/h3-5H2,1-2H3
InChIKeyRAQKUAWFWMUUPP-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,2-difluoromalonate
CID 260648
Methyl 2,2,3-trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
CID 131727912
Butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 137079
2,2,3,3,4,4,4-Heptafluorobutyl butanoate
CID 75360841
Butyl 2,2,3,3,3-pentafluoropropanoate
CID 526448
1,3-Diethyl 2-(trifluoromethyl)propanedioate
CID 71443674
1,3-Bis-(heptafluorobutyryloxy)-propane
CID 91691288
Propanedioic acid, bis(2,2,2-trifluoroethyl) ester
CID 11459852
Ethyl 2,2,3,3-tetrafluoro-3-ethoxy-propanoate
CID 12696175
Malonic acid, di(2,2,3,3,4,4,5,5-octafluoropentyl) ester
CID 87403297
Methyl 2,2-Difluoro-3-methoxypropionate
CID 2769543
2,2,3-Trifluoro-3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]propanoate
CID 138394497

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate?
The IUPAC name of acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate (CID 59104627) is acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate.
What is the SMILES notation for acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate?
The canonical SMILES for acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate is CCC(F)(F)C(F)(F)OCCC(=O)OC(C)=O.
What is the InChIKey of acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate?
The InChIKey is RAQKUAWFWMUUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O4/c1-3-8(10,11)9(12,13)16-5-4-7(15)17-6(2)14/h3-5H2,1-2H3.
What are the key properties of acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate?
acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate has a molecular weight of 260.18 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(1,1,2,2-tetrafluorobutoxy)propanoate is sourced from PubChem (CID 59104627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).