2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate

C14H21F5O4 — CID 58004996

IUPAC2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F5O4/c1-5-9(3)11(21)23-12(4,6-2)7-10(20)22-8-13(15,16)14(17,18)19/h9H,5-8H2,1-4H3
InChIKeyVAYDSSWBDKKTDT-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.88
Rot. Bonds8

About 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate

2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate (PubChem CID 58004996) has the molecular formula C14H21F5O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
PubChem CID58004996
Molecular FormulaC14H21F5O4
Molecular Weight348.31 g/mol
Exact Mass348.14
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
SMILESCCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F5O4/c1-5-9(3)11(21)23-12(4,6-2)7-10(20)22-8-13(15,16)14(17,18)19/h9H,5-8H2,1-4H3
InChIKeyVAYDSSWBDKKTDT-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.88
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

Diethylmalonic acid, pentyl 2,2,3,3-tetrafluoropropyl ester
CID 91692000
Diethylmalonic acid, pentyl 2,2,3,3,3-pentafluoropropyl ester
CID 91692028
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl isobutyl ester
CID 91693047
Diethylmalonic acid, isobutyl 2,2,3,3,3-pentafluoropropyl ester
CID 91693677
Diethylmalonic acid, isobutyl 2,2,3,3-tetrafluoropropyl ester
CID 91736443
Diethyl 2-(3,3,3-trifluoropropyl)propanedioate
CID 79460030
Ethyl 3-tert-butylperoxy-4,4,5,5-tetrafluoro-3-hydroxypentanoate
CID 14690897
Diethylmalonic acid, isobutyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91740562
Ethyl 2-(tert-butoxycarbonyl)-2-(difluoromethyl)-4-methylvalerate
CID 14724207
1-O-ethyl 3-O-(1,1,1-trifluoro-2-methylpropan-2-yl) 2-ethylpropanedioate
CID 57230566
[3,4,4,4-Tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)butyl] 2-methylbutanoate
CID 57724335
[1,1,1-Trifluoro-4-(2-methylbutanoyloxy)-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 57724365

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate (CID 58004996) is 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate is CCC(C)C(=O)OC(C)(CC)CC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
The InChIKey is VAYDSSWBDKKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F5O4/c1-5-9(3)11(21)23-12(4,6-2)7-10(20)22-8-13(15,16)14(17,18)19/h9H,5-8H2,1-4H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate?
2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate has a molecular weight of 348.31 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate is sourced from PubChem (CID 58004996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).