1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane

C15H18 — CID 15758538

IUPAC1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane
SMILESC#CC12C3CCCC1C32C#CC(C)(C)C
InChIInChI=1S/C15H18/c1-5-14-11-7-6-8-12(14)15(11,14)10-9-13(2,3)4/h1,11-12H,6-8H2,2-4H3
InChIKeyUVEQROPOECOETO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.09
Rot. Bonds

About 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane

1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane (PubChem CID 15758538) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane
PubChem CID15758538
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane
SMILESC#CC12C3CCCC1C32C#CC(C)(C)C
InChIInChI=1S/C15H18/c1-5-14-11-7-6-8-12(14)15(11,14)10-9-13(2,3)4/h1,11-12H,6-8H2,2-4H3
InChIKeyUVEQROPOECOETO-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane 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

Tricyclo(4.1.0.02,7)heptane, 1-methyl-
CID 141700
1-Tert-butyltricyclo[4.1.0.02,7]heptane
CID 21677570
2-Tert-butyltricyclo[4.1.0.0~2,7~]heptane
CID 13622825
1-Propan-2-yltricyclo[4.1.0.02,7]heptane
CID 134889377
Trimethyl-[2-(1-tricyclo[4.1.0.02,7]heptanyl)ethynyl]silane
CID 14662037
1-Ethynyltricyclo[4.1.0.02,7]heptane
CID 14662038
1-(2-Bromoethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662039
1,7-Diethynyltricyclo[4.1.0.02,7]heptane
CID 14662044
1-Hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 15758535
1-(3,3-Dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 15758536
1-(Prop-1-yn-1-yl)tricyclo[4.1.0.0~2,7~]heptane
CID 45079181
1,1'-(3,4-Dimethylhexa-1,5-diyne-3,4-diyl)dicyclopropane
CID 71396029

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane (CID 15758538) is 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane is C#CC12C3CCCC1C32C#CC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane?
The InChIKey is UVEQROPOECOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18/c1-5-14-11-7-6-8-12(14)15(11,14)10-9-13(2,3)4/h1,11-12H,6-8H2,2-4H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane?
1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane has a molecular weight of 198.31 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 15758538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).