7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate

C12H17F5O2 — CID 90250884

IUPAC7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-4-5-9(19-10(18)8(2)3)6-7-11(13,14)12(15,16)17/h9H,2,4-7H2,1,3H3
InChIKeyNKIRJBHHKAUVHW-UHFFFAOYSA-N
MW288.26 g/mol
LogP4.25
Rot. Bonds7

About 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate

7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate (PubChem CID 90250884) has the molecular formula C12H17F5O2 and a molecular weight of 288.26 g/mol. Its IUPAC name is 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
PubChem CID90250884
Molecular FormulaC12H17F5O2
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-4-5-9(19-10(18)8(2)3)6-7-11(13,14)12(15,16)17/h9H,2,4-7H2,1,3H3
InChIKeyNKIRJBHHKAUVHW-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate?
The IUPAC name of 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate (CID 90250884) is 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate?
The InChIKey is NKIRJBHHKAUVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O2/c1-4-5-9(19-10(18)8(2)3)6-7-11(13,14)12(15,16)17/h9H,2,4-7H2,1,3H3.
What are the key properties of 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate?
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate has a molecular weight of 288.26 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 90250884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).