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

C13H18 — CID 15758536

IUPAC1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
SMILESCC(C)(C)C#CC12C3CCCC1C32
InChIInChI=1S/C13H18/c1-12(2,3)7-8-13-9-5-4-6-10(13)11(9)13/h9-11H,4-6H2,1-3H3
InChIKeyYSCPYNCQJASKKV-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.08
Rot. Bonds

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

1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane (PubChem CID 15758536) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
PubChem CID15758536
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
SMILESCC(C)(C)C#CC12C3CCCC1C32
InChIInChI=1S/C13H18/c1-12(2,3)7-8-13-9-5-4-6-10(13)11(9)13/h9-11H,4-6H2,1-3H3
InChIKeyYSCPYNCQJASKKV-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.08
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

Tricyclo(4.1.0.02,7)heptane, 1-methyl-
CID 141700
Tricyclo(4.1.0.02,7)heptane, 2-methyl-
CID 142442
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-[2-(1-Tricyclo[4.1.0.02,7]heptanyl)ethynyl]tricyclo[4.1.0.02,7]heptane
CID 14662040
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)-7-ethynyltricyclo[4.1.0.02,7]heptane
CID 15758538

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane (CID 15758536) is 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane is CC(C)(C)C#CC12C3CCCC1C32.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane?
The InChIKey is YSCPYNCQJASKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-12(2,3)7-8-13-9-5-4-6-10(13)11(9)13/h9-11H,4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane?
1-(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane has a molecular weight of 174.29 g/mol, XLogP of 3.08, 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)tricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 15758536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).