3,3,4-trimethylcyclononyne

C12H20 — CID 21224648

IUPAC3,3,4-trimethylcyclononyne
SMILESCC1CCCCCC#CC1(C)C
InChIInChI=1S/C12H20/c1-11-9-7-5-4-6-8-10-12(11,2)3/h11H,4-7,9H2,1-3H3
InChIKeyZHQPCMKQBVHTTI-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.62
Rot. Bonds

About 3,3,4-trimethylcyclononyne

3,3,4-trimethylcyclononyne (PubChem CID 21224648) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 3,3,4-trimethylcyclononyne.

Molecular Properties

Compound Name3,3,4-trimethylcyclononyne
PubChem CID21224648
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name3,3,4-trimethylcyclononyne
SMILESCC1CCCCCC#CC1(C)C
InChIInChI=1S/C12H20/c1-11-9-7-5-4-6-8-10-12(11,2)3/h11H,4-7,9H2,1-3H3
InChIKeyZHQPCMKQBVHTTI-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.62
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-trimethylcyclononyne?
The IUPAC name of 3,3,4-trimethylcyclononyne (CID 21224648) is 3,3,4-trimethylcyclononyne.
What is the SMILES notation for 3,3,4-trimethylcyclononyne?
The canonical SMILES for 3,3,4-trimethylcyclononyne is CC1CCCCCC#CC1(C)C.
What is the InChIKey of 3,3,4-trimethylcyclononyne?
The InChIKey is ZHQPCMKQBVHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-11-9-7-5-4-6-8-10-12(11,2)3/h11H,4-7,9H2,1-3H3.
What are the key properties of 3,3,4-trimethylcyclononyne?
3,3,4-trimethylcyclononyne has a molecular weight of 164.29 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethylcyclononyne is sourced from PubChem (CID 21224648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).