(2-ethynyl-5-methylhexyl)cyclopropane

C12H20 — CID 57085940

IUPAC(2-ethynyl-5-methylhexyl)cyclopropane
SMILESC#CC(CCC(C)C)CC1CC1
InChIInChI=1S/C12H20/c1-4-11(6-5-10(2)3)9-12-7-8-12/h1,10-12H,5-9H2,2-3H3
InChIKeyUNOKLSUQTZPDRB-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.47
Rot. Bonds5

About (2-ethynyl-5-methylhexyl)cyclopropane

(2-ethynyl-5-methylhexyl)cyclopropane (PubChem CID 57085940) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (2-ethynyl-5-methylhexyl)cyclopropane.

Molecular Properties

Compound Name(2-ethynyl-5-methylhexyl)cyclopropane
PubChem CID57085940
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(2-ethynyl-5-methylhexyl)cyclopropane
SMILESC#CC(CCC(C)C)CC1CC1
InChIInChI=1S/C12H20/c1-4-11(6-5-10(2)3)9-12-7-8-12/h1,10-12H,5-9H2,2-3H3
InChIKeyUNOKLSUQTZPDRB-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2-ethynyl-5-methylhexyl)cyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethynyl-5-methylhexyl)cyclopropane?
The IUPAC name of (2-ethynyl-5-methylhexyl)cyclopropane (CID 57085940) is (2-ethynyl-5-methylhexyl)cyclopropane.
What is the SMILES notation for (2-ethynyl-5-methylhexyl)cyclopropane?
The canonical SMILES for (2-ethynyl-5-methylhexyl)cyclopropane is C#CC(CCC(C)C)CC1CC1.
What is the InChIKey of (2-ethynyl-5-methylhexyl)cyclopropane?
The InChIKey is UNOKLSUQTZPDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-4-11(6-5-10(2)3)9-12-7-8-12/h1,10-12H,5-9H2,2-3H3.
What are the key properties of (2-ethynyl-5-methylhexyl)cyclopropane?
(2-ethynyl-5-methylhexyl)cyclopropane has a molecular weight of 164.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethynyl-5-methylhexyl)cyclopropane is sourced from PubChem (CID 57085940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).