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

C14H22 — CID 144749403

IUPAC3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
SMILESC#CC1CCC2C(C1CCC)C2(C)C
InChIInChI=1S/C14H22/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4/h2,10-13H,5,7-9H2,1,3-4H3
InChIKeyCZFRCZUYSXCRBW-UHFFFAOYSA-N
MW190.33 g/mol
LogP3.72
Rot. Bonds2

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

3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane (PubChem CID 144749403) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
PubChem CID144749403
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
SMILESC#CC1CCC2C(C1CCC)C2(C)C
InChIInChI=1S/C14H22/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4/h2,10-13H,5,7-9H2,1,3-4H3
InChIKeyCZFRCZUYSXCRBW-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The IUPAC name of 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane (CID 144749403) is 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane.
What is the SMILES notation for 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The canonical SMILES for 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane is C#CC1CCC2C(C1CCC)C2(C)C.
What is the InChIKey of 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
The InChIKey is CZFRCZUYSXCRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-5-7-11-10(6-2)8-9-12-13(11)14(12,3)4/h2,10-13H,5,7-9H2,1,3-4H3.
What are the key properties of 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane?
3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane has a molecular weight of 190.33 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane is sourced from PubChem (CID 144749403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).