1-tert-butyl-2-methylcyclobut-1-en-3-yne

C9H12 — CID 123760629

IUPAC1-tert-butyl-2-methylcyclobut-1-en-3-yne
SMILESCC1=C(C(C)(C)C)C#C1
InChIInChI=1S/C9H12/c1-7-5-6-8(7)9(2,3)4/h1-4H3
InChIKeyMJMADVFPLFAKHI-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.37
Rot. Bonds

About 1-tert-butyl-2-methylcyclobut-1-en-3-yne

1-tert-butyl-2-methylcyclobut-1-en-3-yne (PubChem CID 123760629) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1-tert-butyl-2-methylcyclobut-1-en-3-yne.

Molecular Properties

Compound Name1-tert-butyl-2-methylcyclobut-1-en-3-yne
PubChem CID123760629
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1-tert-butyl-2-methylcyclobut-1-en-3-yne
SMILESCC1=C(C(C)(C)C)C#C1
InChIInChI=1S/C9H12/c1-7-5-6-8(7)9(2,3)4/h1-4H3
InChIKeyMJMADVFPLFAKHI-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.37
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

(E)-3,4-ditert-butylhex-3-en-1,5-diyne
CID 100967834
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
1,2,5,5-Tetramethylcyclopent-1-en-3-yne
CID 58307853
4,5,6,6-Tetramethylhept-4-en-2-yne
CID 58944249
2,3,4,4-Tetramethylhept-2-en-5-yne
CID 58944280
2,2,3,4,7,7-Hexamethyloct-3-en-5-yne
CID 58944333
3,3,4,5-Tetramethylhept-4-en-1-yne
CID 91167200
1-Tert-butylcyclobut-1-en-3-yne
CID 123509856
4,4-Dimethylpent-2-yne;2,3,4,4-tetramethylpent-2-ene
CID 157176736
3,3,4,5-Tetramethylhept-4-en-1-yne
CID 136596303
(Z)-4,5,6,6-tetramethylhept-4-en-2-yne
CID 159021219

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylcyclobut-1-en-3-yne?
The IUPAC name of 1-tert-butyl-2-methylcyclobut-1-en-3-yne (CID 123760629) is 1-tert-butyl-2-methylcyclobut-1-en-3-yne.
What is the SMILES notation for 1-tert-butyl-2-methylcyclobut-1-en-3-yne?
The canonical SMILES for 1-tert-butyl-2-methylcyclobut-1-en-3-yne is CC1=C(C(C)(C)C)C#C1.
What is the InChIKey of 1-tert-butyl-2-methylcyclobut-1-en-3-yne?
The InChIKey is MJMADVFPLFAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-7-5-6-8(7)9(2,3)4/h1-4H3.
What are the key properties of 1-tert-butyl-2-methylcyclobut-1-en-3-yne?
1-tert-butyl-2-methylcyclobut-1-en-3-yne has a molecular weight of 120.19 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylcyclobut-1-en-3-yne is sourced from PubChem (CID 123760629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).