[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate

C12H16F6O4 — CID 126625518

IUPAC[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H16F6O4/c1-4-7(2)9(20)21-5-8(19)22-6-11(15,16)12(17,18)10(3,13)14/h7H,4-6H2,1-3H3
InChIKeySRVTUFFODVNIJD-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.04
Rot. Bonds8

About [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate

[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate (PubChem CID 126625518) has the molecular formula C12H16F6O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
PubChem CID126625518
Molecular FormulaC12H16F6O4
Molecular Weight338.24 g/mol
Exact Mass338.10
IUPAC Name[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C12H16F6O4/c1-4-7(2)9(20)21-5-8(19)22-6-11(15,16)12(17,18)10(3,13)14/h7H,4-6H2,1-3H3
InChIKeySRVTUFFODVNIJD-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.04
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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
1,1,2,2,3,3-hexafluorobutyl 2-methylbutanoate
CID 129082618
2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
CID 59693473
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
[2-(2,5-dihydroxy-2,5-dimethylhexan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 121423061
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 159925741
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
CID 163999014

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate (CID 126625518) is [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate?
The InChIKey is SRVTUFFODVNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O4/c1-4-7(2)9(20)21-5-8(19)22-6-11(15,16)12(17,18)10(3,13)14/h7H,4-6H2,1-3H3.
What are the key properties of [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate?
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate has a molecular weight of 338.24 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 126625518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).