3-tert-butyl-5,5-dimethylhex-3-en-1-yne

C12H20 — CID 71424981

IUPAC3-tert-butyl-5,5-dimethylhex-3-en-1-yne
SMILESC#CC(=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20/c1-8-10(12(5,6)7)9-11(2,3)4/h1,9H,2-7H3
InChIKeyYKFAUTJASWLXIR-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.64
Rot. Bonds

About 3-tert-butyl-5,5-dimethylhex-3-en-1-yne

3-tert-butyl-5,5-dimethylhex-3-en-1-yne (PubChem CID 71424981) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 3-tert-butyl-5,5-dimethylhex-3-en-1-yne.

Molecular Properties

Compound Name3-tert-butyl-5,5-dimethylhex-3-en-1-yne
PubChem CID71424981
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name3-tert-butyl-5,5-dimethylhex-3-en-1-yne
SMILESC#CC(=CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20/c1-8-10(12(5,6)7)9-11(2,3)4/h1,9H,2-7H3
InChIKeyYKFAUTJASWLXIR-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The IUPAC name of 3-tert-butyl-5,5-dimethylhex-3-en-1-yne (CID 71424981) is 3-tert-butyl-5,5-dimethylhex-3-en-1-yne.
What is the SMILES notation for 3-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The canonical SMILES for 3-tert-butyl-5,5-dimethylhex-3-en-1-yne is C#CC(=CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5,5-dimethylhex-3-en-1-yne?
The InChIKey is YKFAUTJASWLXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-8-10(12(5,6)7)9-11(2,3)4/h1,9H,2-7H3.
What are the key properties of 3-tert-butyl-5,5-dimethylhex-3-en-1-yne?
3-tert-butyl-5,5-dimethylhex-3-en-1-yne has a molecular weight of 164.29 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-dimethylhex-3-en-1-yne is sourced from PubChem (CID 71424981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).