3,3,4-trimethylcyclodecyne

C13H22 — CID 21224651

IUPAC3,3,4-trimethylcyclodecyne
SMILESCC1CCCCCCC#CC1(C)C
InChIInChI=1S/C13H22/c1-12-10-8-6-4-5-7-9-11-13(12,2)3/h12H,4-8,10H2,1-3H3
InChIKeyXTEGVLFDQXECLB-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.01
Rot. Bonds

About 3,3,4-trimethylcyclodecyne

3,3,4-trimethylcyclodecyne (PubChem CID 21224651) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3,3,4-trimethylcyclodecyne.

Molecular Properties

Compound Name3,3,4-trimethylcyclodecyne
PubChem CID21224651
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name3,3,4-trimethylcyclodecyne
SMILESCC1CCCCCCC#CC1(C)C
InChIInChI=1S/C13H22/c1-12-10-8-6-4-5-7-9-11-13(12,2)3/h12H,4-8,10H2,1-3H3
InChIKeyXTEGVLFDQXECLB-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethylcyclodecyne?
The IUPAC name of 3,3,4-trimethylcyclodecyne (CID 21224651) is 3,3,4-trimethylcyclodecyne.
What is the SMILES notation for 3,3,4-trimethylcyclodecyne?
The canonical SMILES for 3,3,4-trimethylcyclodecyne is CC1CCCCCCC#CC1(C)C.
What is the InChIKey of 3,3,4-trimethylcyclodecyne?
The InChIKey is XTEGVLFDQXECLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-12-10-8-6-4-5-7-9-11-13(12,2)3/h12H,4-8,10H2,1-3H3.
What are the key properties of 3,3,4-trimethylcyclodecyne?
3,3,4-trimethylcyclodecyne has a molecular weight of 178.32 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethylcyclodecyne is sourced from PubChem (CID 21224651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).