(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane

C13H22 — CID 123414416

IUPAC(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane
SMILESC#CC(C)(CC(C)C)C(C)C1CC1
InChIInChI=1S/C13H22/c1-6-13(5,9-10(2)3)11(4)12-7-8-12/h1,10-12H,7-9H2,2-5H3
InChIKeyFMPDXNSHTLFGLN-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.72
Rot. Bonds4

About (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane

(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane (PubChem CID 123414416) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane.

Molecular Properties

Compound Name(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane
PubChem CID123414416
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane
SMILESC#CC(C)(CC(C)C)C(C)C1CC1
InChIInChI=1S/C13H22/c1-6-13(5,9-10(2)3)11(4)12-7-8-12/h1,10-12H,7-9H2,2-5H3
InChIKeyFMPDXNSHTLFGLN-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane 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-Butyl-1-methyl-2-propylcyclopropane
CID 39066
1,1-Dimethyl-2-hexylcyclopropane
CID 142553
1,1-Dimethyl-2-pentylcyclopropane
CID 522029
1,2-Dimethyl-1-pentylcyclopropane
CID 524630
Cyclopropane, 1-(2-methylbutyl)-1-(1-methylpropyl)-
CID 545774
1-(n-Butyl)-1,2-diethylcyclopropane
CID 11815966
1,2-Diethyl-1-pentylcyclopropane
CID 15496601
Tetramethylde-cyne
CID 22267109
1-Methyl-2-propan-2-yl-1-propylcyclopropane
CID 90955401
1-Butyl-1-methyl-2-propan-2-ylcyclopropane
CID 91325328
1-[1-(1-Fluorobut-3-ynyl)cyclopropyl]-3-methylcyclobutane
CID 155186670
1,1-Dimethyl-2-nonylcyclopropane
CID 549972

Frequently Asked Questions

What is the IUPAC name of (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane?
The IUPAC name of (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane (CID 123414416) is (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane.
What is the SMILES notation for (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane?
The canonical SMILES for (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane is C#CC(C)(CC(C)C)C(C)C1CC1.
What is the InChIKey of (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane?
The InChIKey is FMPDXNSHTLFGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-6-13(5,9-10(2)3)11(4)12-7-8-12/h1,10-12H,7-9H2,2-5H3.
What are the key properties of (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane?
(3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane has a molecular weight of 178.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyl-3,5-dimethylhexan-2-yl)cyclopropane is sourced from PubChem (CID 123414416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).