1-tert-butyl-4-ethynylcyclohexane

C12H20 — CID 10487233

IUPAC1-tert-butyl-4-ethynylcyclohexane
SMILESC#CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H20/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyDJMKIIDGYZKWTR-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.47
Rot. Bonds

About 1-tert-butyl-4-ethynylcyclohexane

1-tert-butyl-4-ethynylcyclohexane (PubChem CID 10487233) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-tert-butyl-4-ethynylcyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-ethynylcyclohexane
PubChem CID10487233
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1-tert-butyl-4-ethynylcyclohexane
SMILESC#CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H20/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyDJMKIIDGYZKWTR-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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 1-tert-butyl-4-ethynylcyclohexane?
The IUPAC name of 1-tert-butyl-4-ethynylcyclohexane (CID 10487233) is 1-tert-butyl-4-ethynylcyclohexane.
What is the SMILES notation for 1-tert-butyl-4-ethynylcyclohexane?
The canonical SMILES for 1-tert-butyl-4-ethynylcyclohexane is C#CC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-ethynylcyclohexane?
The InChIKey is DJMKIIDGYZKWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of 1-tert-butyl-4-ethynylcyclohexane?
1-tert-butyl-4-ethynylcyclohexane has a molecular weight of 164.29 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethynylcyclohexane is sourced from PubChem (CID 10487233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).