1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene

C17H29I — CID 70307991

IUPAC1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene
SMILESCC(CC1=CCC(C(C)(C)I)CC1)C1CCCC1
InChIInChI=1S/C17H29I/c1-13(15-6-4-5-7-15)12-14-8-10-16(11-9-14)17(2,3)18/h8,13,15-16H,4-7,9-12H2,1-3H3
InChIKeyCKNBQMOXCOAUOT-UHFFFAOYSA-N
MW360.32 g/mol
LogP6.14
Rot. Bonds4

About 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene

1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene (PubChem CID 70307991) has the molecular formula C17H29I and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene.

Molecular Properties

Compound Name1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene
PubChem CID70307991
Molecular FormulaC17H29I
Molecular Weight360.32 g/mol
Exact Mass360.13
IUPAC Name1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene
SMILESCC(CC1=CCC(C(C)(C)I)CC1)C1CCCC1
InChIInChI=1S/C17H29I/c1-13(15-6-4-5-7-15)12-14-8-10-16(11-9-14)17(2,3)18/h8,13,15-16H,4-7,9-12H2,1-3H3
InChIKeyCKNBQMOXCOAUOT-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene?
The IUPAC name of 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene (CID 70307991) is 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene.
What is the SMILES notation for 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene?
The canonical SMILES for 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene is CC(CC1=CCC(C(C)(C)I)CC1)C1CCCC1.
What is the InChIKey of 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene?
The InChIKey is CKNBQMOXCOAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29I/c1-13(15-6-4-5-7-15)12-14-8-10-16(11-9-14)17(2,3)18/h8,13,15-16H,4-7,9-12H2,1-3H3.
What are the key properties of 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene?
1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene has a molecular weight of 360.32 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylpropyl)-4-(2-iodopropan-2-yl)cyclohexene is sourced from PubChem (CID 70307991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).