ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene

C13H17F3O2 — CID 177210153

IUPACethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene
SMILESC=C.C=CC1=C(C)C(OO)C(CC(F)(F)F)C1=C
InChIInChI=1S/C11H13F3O2.C2H4/c1-4-8-6(2)9(5-11(12,13)14)10(16-15)7(8)3;1-2/h4,9-10,15H,1-2,5H2,3H3;1-2H2
InChIKeyOWMDAXAIWMVZOA-UHFFFAOYSA-N
MW262.27 g/mol
LogP4.29
Rot. Bonds3

About ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene

ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene (PubChem CID 177210153) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene.

Molecular Properties

Compound Nameethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene
PubChem CID177210153
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Nameethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene
SMILESC=C.C=CC1=C(C)C(OO)C(CC(F)(F)F)C1=C
InChIInChI=1S/C11H13F3O2.C2H4/c1-4-8-6(2)9(5-11(12,13)14)10(16-15)7(8)3;1-2/h4,9-10,15H,1-2,5H2,3H3;1-2H2
InChIKeyOWMDAXAIWMVZOA-UHFFFAOYSA-N
XLogP4.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-Ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene
CID 177210154

Frequently Asked Questions

What is the IUPAC name of ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene?
The IUPAC name of ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene (CID 177210153) is ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene.
What is the SMILES notation for ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene?
The canonical SMILES for ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene is C=C.C=CC1=C(C)C(OO)C(CC(F)(F)F)C1=C.
What is the InChIKey of ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene?
The InChIKey is OWMDAXAIWMVZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2.C2H4/c1-4-8-6(2)9(5-11(12,13)14)10(16-15)7(8)3;1-2/h4,9-10,15H,1-2,5H2,3H3;1-2H2.
What are the key properties of ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene?
ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene has a molecular weight of 262.27 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-ethenyl-3-hydroperoxy-2-methyl-5-methylidene-4-(2,2,2-trifluoroethyl)cyclopentene is sourced from PubChem (CID 177210153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).