[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

C20H33F5O4 — CID 89030592

IUPAC[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)(C)CC(=O)OCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H33F5O4/c1-9-16(4,5)11-18(8,13(2)3)15(27)29-17(6,7)10-14(26)28-12-19(21,22)20(23,24)25/h13H,9-12H2,1-8H3
InChIKeyMMOUTDNJRXGOSF-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.93
Rot. Bonds10

About [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 89030592) has the molecular formula C20H33F5O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID89030592
Molecular FormulaC20H33F5O4
Molecular Weight432.47 g/mol
Exact Mass432.23
IUPAC Name[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC(C)(C)CC(=O)OCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H33F5O4/c1-9-16(4,5)11-18(8,13(2)3)15(27)29-17(6,7)10-14(26)28-12-19(21,22)20(23,24)25/h13H,9-12H2,1-8H3
InChIKeyMMOUTDNJRXGOSF-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030597
[1-[1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850297

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 89030592) is [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C)(C(=O)OC(C)(C)CC(=O)OCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is MMOUTDNJRXGOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O4/c1-9-16(4,5)11-18(8,13(2)3)15(27)29-17(6,7)10-14(26)28-12-19(21,22)20(23,24)25/h13H,9-12H2,1-8H3.
What are the key properties of [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 432.47 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 89030592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).