2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C16H17F15O2 — CID 91693073

IUPAC2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCC(CC)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F15O2/c1-3-5-6-8(4-2)7-33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8H,3-7H2,1-2H3
InChIKeyLRNRQNCWHBHJOC-UHFFFAOYSA-N
MW526.28 g/mol
LogP7.12
Rot. Bonds12

About 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91693073) has the molecular formula C16H17F15O2 and a molecular weight of 526.28 g/mol. Its IUPAC name is 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91693073
Molecular FormulaC16H17F15O2
Molecular Weight526.28 g/mol
Exact Mass526.10
IUPAC Name2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCCC(CC)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F15O2/c1-3-5-6-8(4-2)7-33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8H,3-7H2,1-2H3
InChIKeyLRNRQNCWHBHJOC-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.28
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Ethylhexyl Palmitate
CID 62851
Cetearyl Ethylhexanoate
CID 42956
2-Ethylhexyl stearate
CID 13132266
Dodecanoic acid, 2-ethylhexyl ester
CID 89309
Hexanoic acid, 2-ethyl-, octadecyl ester
CID 100965
Myristyl Ethylhexanoate
CID 545679
Ethylhexyl Pelargonate
CID 101087
Hexyldecyl Laurate
CID 118154
2-Ethylhexyl myristate
CID 122530
2-Propylheptyl octanoate
CID 11855339

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91693073) is 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CCCCC(CC)COC(=O)C(F)(F)C(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is LRNRQNCWHBHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F15O2/c1-3-5-6-8(4-2)7-33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 526.28 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91693073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).