(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane

C16H28 — CID 56983163

IUPAC(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane
SMILESC#CC(CC(C)C)(CC(C)CC)C1CCC1
InChIInChI=1S/C16H28/c1-6-14(5)12-16(7-2,11-13(3)4)15-9-8-10-15/h2,13-15H,6,8-12H2,1,3-5H3
InChIKeyXZEYCAFKDFRAGV-UHFFFAOYSA-N
MW220.40 g/mol
LogP4.89
Rot. Bonds6

About (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane

(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane (PubChem CID 56983163) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane.

Molecular Properties

Compound Name(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane
PubChem CID56983163
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane
SMILESC#CC(CC(C)C)(CC(C)CC)C1CCC1
InChIInChI=1S/C16H28/c1-6-14(5)12-16(7-2,11-13(3)4)15-9-8-10-15/h2,13-15H,6,8-12H2,1,3-5H3
InChIKeyXZEYCAFKDFRAGV-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 54.89
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 (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane?
The IUPAC name of (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane (CID 56983163) is (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane.
What is the SMILES notation for (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane?
The canonical SMILES for (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane is C#CC(CC(C)C)(CC(C)CC)C1CCC1.
What is the InChIKey of (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane?
The InChIKey is XZEYCAFKDFRAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-6-14(5)12-16(7-2,11-13(3)4)15-9-8-10-15/h2,13-15H,6,8-12H2,1,3-5H3.
What are the key properties of (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane?
(4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane has a molecular weight of 220.40 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-2,6-dimethyloctan-4-yl)cyclobutane is sourced from PubChem (CID 56983163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).