3,3,4-trimethylcyclododecyne

C15H26 — CID 21224644

IUPAC3,3,4-trimethylcyclododecyne
SMILESCC1CCCCCCCCC#CC1(C)C
InChIInChI=1S/C15H26/c1-14-12-10-8-6-4-5-7-9-11-13-15(14,2)3/h14H,4-10,12H2,1-3H3
InChIKeyJVOHQTADYUXCLE-UHFFFAOYSA-N
MW206.37 g/mol
LogP4.79
Rot. Bonds

About 3,3,4-trimethylcyclododecyne

3,3,4-trimethylcyclododecyne (PubChem CID 21224644) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is 3,3,4-trimethylcyclododecyne.

Molecular Properties

Compound Name3,3,4-trimethylcyclododecyne
PubChem CID21224644
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name3,3,4-trimethylcyclododecyne
SMILESCC1CCCCCCCCC#CC1(C)C
InChIInChI=1S/C15H26/c1-14-12-10-8-6-4-5-7-9-11-13-15(14,2)3/h14H,4-10,12H2,1-3H3
InChIKeyJVOHQTADYUXCLE-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3,4-trimethylcyclododecyne with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethylcyclododecyne?
The IUPAC name of 3,3,4-trimethylcyclododecyne (CID 21224644) is 3,3,4-trimethylcyclododecyne.
What is the SMILES notation for 3,3,4-trimethylcyclododecyne?
The canonical SMILES for 3,3,4-trimethylcyclododecyne is CC1CCCCCCCCC#CC1(C)C.
What is the InChIKey of 3,3,4-trimethylcyclododecyne?
The InChIKey is JVOHQTADYUXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26/c1-14-12-10-8-6-4-5-7-9-11-13-15(14,2)3/h14H,4-10,12H2,1-3H3.
What are the key properties of 3,3,4-trimethylcyclododecyne?
3,3,4-trimethylcyclododecyne has a molecular weight of 206.37 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethylcyclododecyne is sourced from PubChem (CID 21224644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).