(2,4,6-triiodophenyl) 3-cyclopentylpropanoate

C14H15I3O2 — CID 15222634

IUPAC(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C14H15I3O2/c15-10-7-11(16)14(12(17)8-10)19-13(18)6-5-9-3-1-2-4-9/h7-9H,1-6H2
InChIKeyHSKWRIPTNQZAFI-UHFFFAOYSA-N
MW595.98 g/mol
LogP5.38
Rot. Bonds4

About (2,4,6-triiodophenyl) 3-cyclopentylpropanoate

(2,4,6-triiodophenyl) 3-cyclopentylpropanoate (PubChem CID 15222634) has the molecular formula C14H15I3O2 and a molecular weight of 595.98 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 3-cyclopentylpropanoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
PubChem CID15222634
Molecular FormulaC14H15I3O2
Molecular Weight595.98 g/mol
Exact Mass595.82
IUPAC Name(2,4,6-triiodophenyl) 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C14H15I3O2/c15-10-7-11(16)14(12(17)8-10)19-13(18)6-5-9-3-1-2-4-9/h7-9H,1-6H2
InChIKeyHSKWRIPTNQZAFI-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.98
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
17-oxo-17-(2,4,6-triiodophenoxy)heptadecanoic acid
CID 69114631
(2,5-dichlorophenyl) 3-cyclopentylpropanoate
CID 91712465
[4-(3-cyclopentylpropanoyloxy)phenyl]methyl 2-methylpropanoate
CID 171426105
cyclopentyl 3-cyclopentylpropanoate
CID 534685
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
acetyl 3-cyclohexylpropanoate
CID 175292524
[4-[3-oxo-3-(2,4,6-triiodophenoxy)propoxy]phenyl]-diphenylsulfanium
CID 153464203
propyl 3-cyclopentylpropanoate
CID 43389546
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
(1-methylbenzimidazol-5-yl) 3-cyclohexylpropanoate
CID 90538082

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 3-cyclopentylpropanoate?
The IUPAC name of (2,4,6-triiodophenyl) 3-cyclopentylpropanoate (CID 15222634) is (2,4,6-triiodophenyl) 3-cyclopentylpropanoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 3-cyclopentylpropanoate?
The canonical SMILES for (2,4,6-triiodophenyl) 3-cyclopentylpropanoate is O=C(CCC1CCCC1)Oc1c(I)cc(I)cc1I.
What is the InChIKey of (2,4,6-triiodophenyl) 3-cyclopentylpropanoate?
The InChIKey is HSKWRIPTNQZAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3O2/c15-10-7-11(16)14(12(17)8-10)19-13(18)6-5-9-3-1-2-4-9/h7-9H,1-6H2.
What are the key properties of (2,4,6-triiodophenyl) 3-cyclopentylpropanoate?
(2,4,6-triiodophenyl) 3-cyclopentylpropanoate has a molecular weight of 595.98 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 3-cyclopentylpropanoate is sourced from PubChem (CID 15222634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).