(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate

C16H25I2O2- — CID 147785257

IUPAC(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(I)C3[I-]C)CCCC1
InChIInChI=1S/C16H25I2O2/c1-3-16(6-4-5-7-16)20-15(19)12-9-10-8-11(12)13(17)14(10)18-2/h10-14H,3-9H2,1-2H3/q-1
InChIKeyUMXMBGPYLXILCI-UHFFFAOYSA-N
MW503.18 g/mol
LogP0.80
Rot. Bonds4

About (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 147785257) has the molecular formula C16H25I2O2- and a molecular weight of 503.18 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID147785257
Molecular FormulaC16H25I2O2-
Molecular Weight503.18 g/mol
Exact Mass502.99
IUPAC Name(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(I)C3[I-]C)CCCC1
InChIInChI=1S/C16H25I2O2/c1-3-16(6-4-5-7-16)20-15(19)12-9-10-8-11(12)13(17)14(10)18-2/h10-14H,3-9H2,1-2H3/q-1
InChIKeyUMXMBGPYLXILCI-UHFFFAOYSA-N
XLogP0.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91021133
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 144980557
(1-ethylcyclopentyl) bicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 18513437
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172715167
(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 163476957
(1-ethylcyclopentyl) 3-ethyl-1-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 70999220
(1-ethylcyclohexyl) 5,6-dimethylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 59130084

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate (CID 147785257) is (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(I)C3[I-]C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UMXMBGPYLXILCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25I2O2/c1-3-16(6-4-5-7-16)20-15(19)12-9-10-8-11(12)13(17)14(10)18-2/h10-14H,3-9H2,1-2H3/q-1.
What are the key properties of (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 503.18 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 147785257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).