3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate

C10H11F7O2 — CID 59620821

IUPAC3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-3-4-5-7(18)19-6(2)8(11,12)9(13,14)10(15,16)17/h3,6H,1,4-5H2,2H3
InChIKeyCZRGNACUBLFZHP-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.72
Rot. Bonds6

About 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate

3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate (PubChem CID 59620821) has the molecular formula C10H11F7O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate
PubChem CID59620821
Molecular FormulaC10H11F7O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate
SMILESC=CCCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-3-4-5-7(18)19-6(2)8(11,12)9(13,14)10(15,16)17/h3,6H,1,4-5H2,2H3
InChIKeyCZRGNACUBLFZHP-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate (CID 59620821) is 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate is C=CCCC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate?
The InChIKey is CZRGNACUBLFZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O2/c1-3-4-5-7(18)19-6(2)8(11,12)9(13,14)10(15,16)17/h3,6H,1,4-5H2,2H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate?
3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate has a molecular weight of 296.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentan-2-yl pent-4-enoate is sourced from PubChem (CID 59620821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).