acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane

C16H24 — CID 144749402

IUPACacetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
SMILESC#C.C#CC1CCC2C(C1CCC)C2(C)C
InChIInChI=1S/C14H22.C2H2/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4;1-2/h2,10-13H,5,7-9H2,1,3-4H3;1-2H
InChIKeyGMXGIPZUQIEQDS-UHFFFAOYSA-N
MW216.37 g/mol
LogP3.97
Rot. Bonds2

About acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane

acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane (PubChem CID 144749402) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameacetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
PubChem CID144749402
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Nameacetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
SMILESC#C.C#CC1CCC2C(C1CCC)C2(C)C
InChIInChI=1S/C14H22.C2H2/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4;1-2/h2,10-13H,5,7-9H2,1,3-4H3;1-2H
InChIKeyGMXGIPZUQIEQDS-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]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

(+/-)-1-Ethynylbicyclo[4.1.0]heptane
CID 15856651
3,4,7,7-Tetramethylbicyclo[4.1.0]heptane
CID 14029513
(1S,2R,3S,6R)-2,3,7,7-tetramethylbicyclo[4.1.0]heptane
CID 135044861
(3R,4R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane
CID 138967049
1-Methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949
4-Ethyl-1-propan-2-ylbicyclo[4.1.0]heptane
CID 18387148
2,3,7,7-Tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
CID 20645142
2-Tert-butyl-2,3,7,7-tetramethylbicyclo[4.1.0]heptane
CID 20645143
3,4,7,7-Tetramethyl-3-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
CID 20645148
3-Tert-butyl-3,4,7,7-tetramethylbicyclo[4.1.0]heptane
CID 20645149
1,2,4,4,6-Pentamethylbicyclo[4.1.0]heptane
CID 54203389
3-Tert-butyl-4,7,7-trimethylbicyclo[4.1.0]heptane
CID 58624457

Frequently Asked Questions

What is the IUPAC name of acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The IUPAC name of acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane (CID 144749402) is acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane.
What is the SMILES notation for acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The canonical SMILES for acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane is C#C.C#CC1CCC2C(C1CCC)C2(C)C.
What is the InChIKey of acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The InChIKey is GMXGIPZUQIEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C2H2/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4;1-2/h2,10-13H,5,7-9H2,1,3-4H3;1-2H.
What are the key properties of acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane has a molecular weight of 216.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane is sourced from PubChem (CID 144749402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).