4-tert-butyl-1-ethynylcyclohexene

C12H18 — CID 15783605

IUPAC4-tert-butyl-1-ethynylcyclohexene
SMILESC#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H18/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6,11H,7-9H2,2-4H3
InChIKeyBMRIACSPUZRUJK-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.39
Rot. Bonds

About 4-tert-butyl-1-ethynylcyclohexene

4-tert-butyl-1-ethynylcyclohexene (PubChem CID 15783605) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4-tert-butyl-1-ethynylcyclohexene.

Molecular Properties

Compound Name4-tert-butyl-1-ethynylcyclohexene
PubChem CID15783605
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4-tert-butyl-1-ethynylcyclohexene
SMILESC#CC1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H18/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6,11H,7-9H2,2-4H3
InChIKeyBMRIACSPUZRUJK-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.39
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 4-tert-butyl-1-ethynylcyclohexene?
The IUPAC name of 4-tert-butyl-1-ethynylcyclohexene (CID 15783605) is 4-tert-butyl-1-ethynylcyclohexene.
What is the SMILES notation for 4-tert-butyl-1-ethynylcyclohexene?
The canonical SMILES for 4-tert-butyl-1-ethynylcyclohexene is C#CC1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-ethynylcyclohexene?
The InChIKey is BMRIACSPUZRUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6,11H,7-9H2,2-4H3.
What are the key properties of 4-tert-butyl-1-ethynylcyclohexene?
4-tert-butyl-1-ethynylcyclohexene has a molecular weight of 162.28 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethynylcyclohexene is sourced from PubChem (CID 15783605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).