1-ethynyltricyclo[4.1.0.02,7]heptane

C9H10 — CID 14662038

IUPAC1-ethynyltricyclo[4.1.0.02,7]heptane
SMILESC#CC12C3CCCC1C32
InChIInChI=1S/C9H10/c1-2-9-6-4-3-5-7(9)8(6)9/h1,6-8H,3-5H2
InChIKeyAYQKDGJLFYJODP-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.67
Rot. Bonds

About 1-ethynyltricyclo[4.1.0.02,7]heptane

1-ethynyltricyclo[4.1.0.02,7]heptane (PubChem CID 14662038) has the molecular formula C9H10 and a molecular weight of 118.18 g/mol. Its IUPAC name is 1-ethynyltricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1-ethynyltricyclo[4.1.0.02,7]heptane
PubChem CID14662038
Molecular FormulaC9H10
Molecular Weight118.18 g/mol
Exact Mass118.08
IUPAC Name1-ethynyltricyclo[4.1.0.02,7]heptane
SMILESC#CC12C3CCCC1C32
InChIInChI=1S/C9H10/c1-2-9-6-4-3-5-7(9)8(6)9/h1,6-8H,3-5H2
InChIKeyAYQKDGJLFYJODP-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.67
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
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-(3,3-Dimethylbut-1-ynyl)-7-ethynyltricyclo[4.1.0.02,7]heptane
CID 15758538
1-(Prop-1-yn-1-yl)tricyclo[4.1.0.0~2,7~]heptane
CID 45079181
(8R)-8-ethynylspiro[2.5]octane
CID 153688117
8-Ethynylspiro[2.5]octane
CID 154550645
1-Ethynyl-7-hex-1-ynyltricyclo[4.1.0.02,7]heptane
CID 101915092
1,7-Bis(hex-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915093
1,7-Bis(3,3-dimethylbut-1-ynyl)tricyclo[4.1.0.02,7]heptane
CID 101915094

Frequently Asked Questions

What is the IUPAC name of 1-ethynyltricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1-ethynyltricyclo[4.1.0.02,7]heptane (CID 14662038) is 1-ethynyltricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1-ethynyltricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1-ethynyltricyclo[4.1.0.02,7]heptane is C#CC12C3CCCC1C32.
What is the InChIKey of 1-ethynyltricyclo[4.1.0.02,7]heptane?
The InChIKey is AYQKDGJLFYJODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10/c1-2-9-6-4-3-5-7(9)8(6)9/h1,6-8H,3-5H2.
What are the key properties of 1-ethynyltricyclo[4.1.0.02,7]heptane?
1-ethynyltricyclo[4.1.0.02,7]heptane has a molecular weight of 118.18 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyltricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 14662038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).