(2,4,6-trichlorophenyl) cyclopentanecarboxylate

C12H11Cl3O2 — CID 55335085

IUPAC(2,4,6-trichlorophenyl) cyclopentanecarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCCC1
InChIInChI=1S/C12H11Cl3O2/c13-8-5-9(14)11(10(15)6-8)17-12(16)7-3-1-2-4-7/h5-7H,1-4H2
InChIKeyIZVNJNWOPQABHZ-UHFFFAOYSA-N
MW293.58 g/mol
LogP4.74
Rot. Bonds2

About (2,4,6-trichlorophenyl) cyclopentanecarboxylate

(2,4,6-trichlorophenyl) cyclopentanecarboxylate (PubChem CID 55335085) has the molecular formula C12H11Cl3O2 and a molecular weight of 293.58 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) cyclopentanecarboxylate
PubChem CID55335085
Molecular FormulaC12H11Cl3O2
Molecular Weight293.58 g/mol
Exact Mass291.98
IUPAC Name(2,4,6-trichlorophenyl) cyclopentanecarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCCC1
InChIInChI=1S/C12H11Cl3O2/c13-8-5-9(14)11(10(15)6-8)17-12(16)7-3-1-2-4-7/h5-7H,1-4H2
InChIKeyIZVNJNWOPQABHZ-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) cyclopentanecarboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) cyclopentanecarboxylate (CID 55335085) is (2,4,6-trichlorophenyl) cyclopentanecarboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) cyclopentanecarboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) cyclopentanecarboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)C1CCCC1.
What is the InChIKey of (2,4,6-trichlorophenyl) cyclopentanecarboxylate?
The InChIKey is IZVNJNWOPQABHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O2/c13-8-5-9(14)11(10(15)6-8)17-12(16)7-3-1-2-4-7/h5-7H,1-4H2.
What are the key properties of (2,4,6-trichlorophenyl) cyclopentanecarboxylate?
(2,4,6-trichlorophenyl) cyclopentanecarboxylate has a molecular weight of 293.58 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) cyclopentanecarboxylate is sourced from PubChem (CID 55335085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).