1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane

C15H13F17O — CID 173379739

IUPAC1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane
SMILESCCC1CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F17O/c1-2-6-3-4-7(5-6)33-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6-7H,2-5H2,1H3
InChIKeyTYMRWAYEYGWXBD-UHFFFAOYSA-N
MW532.23 g/mol
LogP7.55
Rot. Bonds9

About 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane

1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane (PubChem CID 173379739) has the molecular formula C15H13F17O and a molecular weight of 532.23 g/mol. Its IUPAC name is 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane.

Molecular Properties

Compound Name1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane
PubChem CID173379739
Molecular FormulaC15H13F17O
Molecular Weight532.23 g/mol
Exact Mass532.07
IUPAC Name1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane
SMILESCCC1CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F17O/c1-2-6-3-4-7(5-6)33-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6-7H,2-5H2,1H3
InChIKeyTYMRWAYEYGWXBD-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 13451009
2-(1,2,2,3,3,4,4,5-Octafluorocyclopentyl)oxepane
CID 13451016
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4,5-Bis(1,1-difluoroethyl)-2,3,3-trifluoro-2-(trifluoromethyl)oxolane
CID 20738948
2,5-Diethyl-3,4-bis(trifluoromethyl)oxolane
CID 20771104
2,5-Diethyl-3-(trifluoromethyl)oxolane
CID 20771105
1-Methoxy-3-methylcyclopentane;(1,1,2,2-tetrafluoro-2-methoxyethyl)cyclohexane
CID 53794207
(5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane
CID 58685987
1-Ethyl-3-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]cyclopentane
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1-Ethyl-3-[3-(2,2,3,3,3-pentafluoropropoxy)propyl]cyclopentane
CID 58813231

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane?
The IUPAC name of 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane (CID 173379739) is 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane.
What is the SMILES notation for 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane?
The canonical SMILES for 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane is CCC1CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane?
The InChIKey is TYMRWAYEYGWXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F17O/c1-2-6-3-4-7(5-6)33-15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane?
1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane has a molecular weight of 532.23 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)cyclopentane is sourced from PubChem (CID 173379739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).