3,3-dimethylbut-1-ynylcyclohexane

C12H20 — CID 15564841

IUPAC3,3-dimethylbut-1-ynylcyclohexane
SMILESCC(C)(C)C#CC1CCCCC1
InChIInChI=1S/C12H20/c1-12(2,3)10-9-11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyITVMFYOZBBLXQG-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.62
Rot. Bonds

About 3,3-dimethylbut-1-ynylcyclohexane

3,3-dimethylbut-1-ynylcyclohexane (PubChem CID 15564841) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynylcyclohexane.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynylcyclohexane
PubChem CID15564841
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name3,3-dimethylbut-1-ynylcyclohexane
SMILESCC(C)(C)C#CC1CCCCC1
InChIInChI=1S/C12H20/c1-12(2,3)10-9-11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyITVMFYOZBBLXQG-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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Related Compounds

(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Cyclohexyl-1-propyne
CID 140417
1-Ethynyl-4-methylcyclohexane
CID 5254866
3-Ethynyl-1,1-dimethylcyclohexane
CID 137702141
1-Cyclohexyl-1-pentyne
CID 548956
1-Cyclohexyl-1-butyne
CID 11320961
4-Ethynyl-1,1-dimethylcyclohexane
CID 124253072
Cyclohexane, 1,1'-(1,2-ethynediyl)bis-
CID 4961722
Oct-1-ynylcyclohexane
CID 11127116
1-Hexynylcyclohexane
CID 13680397
1-Cyclohexyloct-3-yne
CID 19817989
5-Cyclohexyl-2-methyl-pentin-3
CID 20823880

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynylcyclohexane?
The IUPAC name of 3,3-dimethylbut-1-ynylcyclohexane (CID 15564841) is 3,3-dimethylbut-1-ynylcyclohexane.
What is the SMILES notation for 3,3-dimethylbut-1-ynylcyclohexane?
The canonical SMILES for 3,3-dimethylbut-1-ynylcyclohexane is CC(C)(C)C#CC1CCCCC1.
What is the InChIKey of 3,3-dimethylbut-1-ynylcyclohexane?
The InChIKey is ITVMFYOZBBLXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-12(2,3)10-9-11-7-5-4-6-8-11/h11H,4-8H2,1-3H3.
What are the key properties of 3,3-dimethylbut-1-ynylcyclohexane?
3,3-dimethylbut-1-ynylcyclohexane 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-dimethylbut-1-ynylcyclohexane is sourced from PubChem (CID 15564841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).