2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate

C25H35F13O3 — CID 168856397

IUPAC2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate
SMILESCCCCC(CC)COC(=O)C(C)CC(CC)C(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H35F13O3/c1-5-8-10-16(6-2)14-41-19(40)15(4)13-17(7-3)18(39)11-9-12-20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h15-17H,5-14H2,1-4H3
InChIKeyFPHFEIBGSKCDFD-UHFFFAOYSA-N
MW630.53 g/mol
LogP9.28
Rot. Bonds19

About 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate

2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate (PubChem CID 168856397) has the molecular formula C25H35F13O3 and a molecular weight of 630.53 g/mol. Its IUPAC name is 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate
PubChem CID168856397
Molecular FormulaC25H35F13O3
Molecular Weight630.53 g/mol
Exact Mass630.24
IUPAC Name2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate
SMILESCCCCC(CC)COC(=O)C(C)CC(CC)C(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H35F13O3/c1-5-8-10-16(6-2)14-41-19(40)15(4)13-17(7-3)18(39)11-9-12-20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h15-17H,5-14H2,1-4H3
InChIKeyFPHFEIBGSKCDFD-UHFFFAOYSA-N
XLogP9.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-ethylhexyl 2-methylbutanoate
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1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
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2-ethylhexyl 2,2,3,3,4,4,4-heptafluorobutanoate
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4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate
CID 168856391
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
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2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
2-ethyl-4-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonyl]-6-methyl-7-oxo-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)heptanoic acid;methane
CID 157160728

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate?
The IUPAC name of 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate (CID 168856397) is 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate.
What is the SMILES notation for 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate?
The canonical SMILES for 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate is CCCCC(CC)COC(=O)C(C)CC(CC)C(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate?
The InChIKey is FPHFEIBGSKCDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F13O3/c1-5-8-10-16(6-2)14-41-19(40)15(4)13-17(7-3)18(39)11-9-12-20(26,27)21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38/h15-17H,5-14H2,1-4H3.
What are the key properties of 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate?
2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate has a molecular weight of 630.53 g/mol, XLogP of 9.28, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-ethyl-9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-2-methyl-5-oxotetradecanoate is sourced from PubChem (CID 168856397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).