cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate

C13H13FO3 — CID 118111068

IUPACcyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate
SMILESO=C(OOCC1CC=CC1)c1ccccc1F
InChIInChI=1S/C13H13FO3/c14-12-8-4-3-7-11(12)13(15)17-16-9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2
InChIKeyLISJUTLRSKVECD-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.88
Rot. Bonds4

About cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate

cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate (PubChem CID 118111068) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate.

Molecular Properties

Compound Namecyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate
PubChem CID118111068
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Namecyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate
SMILESO=C(OOCC1CC=CC1)c1ccccc1F
InChIInChI=1S/C13H13FO3/c14-12-8-4-3-7-11(12)13(15)17-16-9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2
InChIKeyLISJUTLRSKVECD-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate?
The IUPAC name of cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate (CID 118111068) is cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate.
What is the SMILES notation for cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate?
The canonical SMILES for cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate is O=C(OOCC1CC=CC1)c1ccccc1F.
What is the InChIKey of cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate?
The InChIKey is LISJUTLRSKVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c14-12-8-4-3-7-11(12)13(15)17-16-9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2.
What are the key properties of cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate?
cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate has a molecular weight of 236.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate is sourced from PubChem (CID 118111068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).