methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate

C9H6F8O2 — CID 87965709

IUPACmethyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H6F8O2/c1-3(5(18)19-2)4-6(10,11)8(14,15)9(16,17)7(4,12)13/h4H,1H2,2H3
InChIKeyHLWWMTOWQSIBCF-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate

methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate (PubChem CID 87965709) has the molecular formula C9H6F8O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate
PubChem CID87965709
Molecular FormulaC9H6F8O2
Molecular Weight298.13 g/mol
Exact Mass298.02
IUPAC Namemethyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate
SMILESC=C(C(=O)OC)C1C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H6F8O2/c1-3(5(18)19-2)4-6(10,11)8(14,15)9(16,17)7(4,12)13/h4H,1H2,2H3
InChIKeyHLWWMTOWQSIBCF-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.89
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 methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate?
The IUPAC name of methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate (CID 87965709) is methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate?
The canonical SMILES for methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate is C=C(C(=O)OC)C1C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate?
The InChIKey is HLWWMTOWQSIBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8O2/c1-3(5(18)19-2)4-6(10,11)8(14,15)9(16,17)7(4,12)13/h4H,1H2,2H3.
What are the key properties of methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate?
methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate has a molecular weight of 298.13 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3,3,4,4,5,5-octafluorocyclopentyl)prop-2-enoate is sourced from PubChem (CID 87965709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).