3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne

C15H24 — CID 123452563

IUPAC3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne
SMILESCC1CCC#CC(C)(C(C)C2CC2)CC1
InChIInChI=1S/C15H24/c1-12-6-4-5-10-15(3,11-9-12)13(2)14-7-8-14/h12-14H,4,6-9,11H2,1-3H3
InChIKeyFMJBQQBCYPXLJS-UHFFFAOYSA-N
MW204.36 g/mol
LogP4.25
Rot. Bonds2

About 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne

3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne (PubChem CID 123452563) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne
PubChem CID123452563
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne
SMILESCC1CCC#CC(C)(C(C)C2CC2)CC1
InChIInChI=1S/C15H24/c1-12-6-4-5-10-15(3,11-9-12)13(2)14-7-8-14/h12-14H,4,6-9,11H2,1-3H3
InChIKeyFMJBQQBCYPXLJS-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne 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

1-Butyl-1-methyl-2-propylcyclopropane
CID 39066
1,1-Dimethyl-2-hexylcyclopropane
CID 142553
1,1-Dimethyl-2-pentylcyclopropane
CID 522029
1,2-Dimethyl-1-pentylcyclopropane
CID 524630
Cyclopropane, 1-(2-methylbutyl)-1-(1-methylpropyl)-
CID 545774
1-(n-Butyl)-1,2-diethylcyclopropane
CID 11815966
1,2-Diethyl-1-pentylcyclopropane
CID 15496601
Tetramethylde-cyne
CID 22267109
1-Methyl-2-propan-2-yl-1-propylcyclopropane
CID 90955401
1-Butyl-1-methyl-2-propan-2-ylcyclopropane
CID 91325328
1,1-Dimethyl-2-nonylcyclopropane
CID 549972
1,1-Dimethyl-2-butyl-cyclopropane
CID 524622

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne?
The IUPAC name of 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne (CID 123452563) is 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne.
What is the SMILES notation for 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne?
The canonical SMILES for 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne is CC1CCC#CC(C)(C(C)C2CC2)CC1.
What is the InChIKey of 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne?
The InChIKey is FMJBQQBCYPXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24/c1-12-6-4-5-10-15(3,11-9-12)13(2)14-7-8-14/h12-14H,4,6-9,11H2,1-3H3.
What are the key properties of 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne?
3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne has a molecular weight of 204.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)-3,6-dimethylcyclooctyne is sourced from PubChem (CID 123452563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).