2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate

C10H11F7O2 — CID 91695314

IUPAC2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C10H11F7O2/c11-8(12,9(13,14)10(15,16)17)5-19-7(18)6-3-1-2-4-6/h6H,1-5H2
InChIKeyGREQNYVXORIXOJ-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.55
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate

2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate (PubChem CID 91695314) has the molecular formula C10H11F7O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate
PubChem CID91695314
Molecular FormulaC10H11F7O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C10H11F7O2/c11-8(12,9(13,14)10(15,16)17)5-19-7(18)6-3-1-2-4-6/h6H,1-5H2
InChIKeyGREQNYVXORIXOJ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate (CID 91695314) is 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1CCCC1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate?
The InChIKey is GREQNYVXORIXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O2/c11-8(12,9(13,14)10(15,16)17)5-19-7(18)6-3-1-2-4-6/h6H,1-5H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate?
2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate has a molecular weight of 296.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl cyclopentanecarboxylate is sourced from PubChem (CID 91695314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).