(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene

C19H13F17O — CID 88618666

IUPAC(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene
SMILESCCOCC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H13F17O/c1-2-37-9-11(10-6-4-3-5-7-10)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-8H,2,9H2,1H3
InChIKeyCXVYLSMJFJBIDX-UHFFFAOYSA-N
MW580.28 g/mol
LogP8.12
Rot. Bonds11

About (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene

(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene (PubChem CID 88618666) has the molecular formula C19H13F17O and a molecular weight of 580.28 g/mol. Its IUPAC name is (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene.

Molecular Properties

Compound Name(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene
PubChem CID88618666
Molecular FormulaC19H13F17O
Molecular Weight580.28 g/mol
Exact Mass580.07
IUPAC Name(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene
SMILESCCOCC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H13F17O/c1-2-37-9-11(10-6-4-3-5-7-10)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-8H,2,9H2,1H3
InChIKeyCXVYLSMJFJBIDX-UHFFFAOYSA-N
XLogP8.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.28
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene?
The IUPAC name of (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene (CID 88618666) is (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene.
What is the SMILES notation for (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene?
The canonical SMILES for (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene is CCOCC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene?
The InChIKey is CXVYLSMJFJBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F17O/c1-2-37-9-11(10-6-4-3-5-7-10)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-8H,2,9H2,1H3.
What are the key properties of (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene?
(1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene has a molecular weight of 580.28 g/mol, XLogP of 8.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-en-2-yl)benzene is sourced from PubChem (CID 88618666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).