1-tert-butylcyclobut-1-en-3-yne

C8H10 — CID 123509856

IUPAC1-tert-butylcyclobut-1-en-3-yne
SMILESCC(C)(C)C1=CC#C1
InChIInChI=1S/C8H10/c1-8(2,3)7-5-4-6-7/h5H,1-3H3
InChIKeyOGTHYICVVUCMMX-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.98
Rot. Bonds

About 1-tert-butylcyclobut-1-en-3-yne

1-tert-butylcyclobut-1-en-3-yne (PubChem CID 123509856) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 1-tert-butylcyclobut-1-en-3-yne.

Molecular Properties

Compound Name1-tert-butylcyclobut-1-en-3-yne
PubChem CID123509856
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name1-tert-butylcyclobut-1-en-3-yne
SMILESCC(C)(C)C1=CC#C1
InChIInChI=1S/C8H10/c1-8(2,3)7-5-4-6-7/h5H,1-3H3
InChIKeyOGTHYICVVUCMMX-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-tert-butylcyclobut-1-en-3-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethynyl-3,3-dimethylcyclopropene
CID 91407347
(Z)-3-tert-butyl-5-methylhex-3-en-1-yne
CID 91999107
3-(1,1-Dimethylethyl) hex-2-en-4-yne
CID 129768814
3-(1,1-Dimethylethyl)-pent-3-en-1-yne
CID 129768979
1-(3,3-Dimethylbutyn-1-yl)-2,2-dimethylcyclopropene
CID 562771
Oct-3-ene-1,5-diyne, 3-t-butyl-7,7-dimethyl-
CID 5362777
(Z)-3-tert-butyl-7,7-dimethyloct-3-en-1,5-diyne
CID 6536842
(E)-4,5,5-trimethylhex-3-en-1-yne
CID 5705671
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclobut-1-en-3-yne?
The IUPAC name of 1-tert-butylcyclobut-1-en-3-yne (CID 123509856) is 1-tert-butylcyclobut-1-en-3-yne.
What is the SMILES notation for 1-tert-butylcyclobut-1-en-3-yne?
The canonical SMILES for 1-tert-butylcyclobut-1-en-3-yne is CC(C)(C)C1=CC#C1.
What is the InChIKey of 1-tert-butylcyclobut-1-en-3-yne?
The InChIKey is OGTHYICVVUCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-8(2,3)7-5-4-6-7/h5H,1-3H3.
What are the key properties of 1-tert-butylcyclobut-1-en-3-yne?
1-tert-butylcyclobut-1-en-3-yne has a molecular weight of 106.17 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclobut-1-en-3-yne is sourced from PubChem (CID 123509856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).