3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide

C19H40I2 — CID 142335748

IUPAC3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide
SMILESCC.CC(C)(C)C1(C(C)(C)C)C=CC(C)(C)C1(C)C.I.I
InChIInChI=1S/C17H32.C2H6.2HI/c1-13(2,3)17(14(4,5)6)12-11-15(7,8)16(17,9)10;1-2;;/h11-12H,1-10H3;1-2H3;2*1H
InChIKeyNCPQBMUPQSKYFJ-UHFFFAOYSA-N
MW522.34 g/mol
LogP7.95
Rot. Bonds

About 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide

3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide (PubChem CID 142335748) has the molecular formula C19H40I2 and a molecular weight of 522.34 g/mol. Its IUPAC name is 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide.

Molecular Properties

Compound Name3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide
PubChem CID142335748
Molecular FormulaC19H40I2
Molecular Weight522.34 g/mol
Exact Mass522.12
IUPAC Name3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide
SMILESCC.CC(C)(C)C1(C(C)(C)C)C=CC(C)(C)C1(C)C.I.I
InChIInChI=1S/C17H32.C2H6.2HI/c1-13(2,3)17(14(4,5)6)12-11-15(7,8)16(17,9)10;1-2;;/h11-12H,1-10H3;1-2H3;2*1H
InChIKeyNCPQBMUPQSKYFJ-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.34
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-ditert-butyl-3,3,5,5-tetramethylcyclopentene;ethane
CID 144805565
4,4-difluoro-3,3,5,5-tetramethylcyclopentene;ethane
CID 144730530
7-tert-butyl-7-methylcyclohepta-1,3,5-triene
CID 90813280
2,5-ditert-butyl-2,3,3,4,4,5-hexamethyloxolane;ethane;methane
CID 159778218
3,3,4,4,5,5-hexamethylcyclohexene
CID 91373510
2,2-difluoropropane;ethane
CID 144524394
3-bromo-3-tert-butylcyclohexa-1,4-diene
CID 67100558
2,2-dimethylpropane;ethane;1,2-oxazole
CID 91551255
6-tert-butyl-3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 23160401
benzene;2,2-dimethylpropane;ethane;methoxymethane
CID 159793869
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 91022603
5,5-dimethylcyclopenta-1,3-diene;ethane
CID 90745193

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide?
The IUPAC name of 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide (CID 142335748) is 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide.
What is the SMILES notation for 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide?
The canonical SMILES for 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide is CC.CC(C)(C)C1(C(C)(C)C)C=CC(C)(C)C1(C)C.I.I.
What is the InChIKey of 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide?
The InChIKey is NCPQBMUPQSKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C2H6.2HI/c1-13(2,3)17(14(4,5)6)12-11-15(7,8)16(17,9)10;1-2;;/h11-12H,1-10H3;1-2H3;2*1H.
What are the key properties of 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide?
3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide has a molecular weight of 522.34 g/mol, XLogP of 7.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butyl-4,4,5,5-tetramethylcyclopentene;ethane;dihydroiodide is sourced from PubChem (CID 142335748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).