3,3-dimethylocta-1,7-diyne

C10H14 — CID 122240234

IUPAC3,3-dimethylocta-1,7-diyne
SMILESC#CCCCC(C)(C)C#C
InChIInChI=1S/C10H14/c1-5-7-8-9-10(3,4)6-2/h1-2H,7-9H2,3-4H3
InChIKeyJBYJQJKEJMZFLW-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.45
Rot. Bonds3

About 3,3-dimethylocta-1,7-diyne

3,3-dimethylocta-1,7-diyne (PubChem CID 122240234) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 3,3-dimethylocta-1,7-diyne.

Molecular Properties

Compound Name3,3-dimethylocta-1,7-diyne
PubChem CID122240234
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name3,3-dimethylocta-1,7-diyne
SMILESC#CCCCC(C)(C)C#C
InChIInChI=1S/C10H14/c1-5-7-8-9-10(3,4)6-2/h1-2H,7-9H2,3-4H3
InChIKeyJBYJQJKEJMZFLW-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,3-dimethylocta-1,7-diyne 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 3,3-dimethylocta-1,7-diyne?
The IUPAC name of 3,3-dimethylocta-1,7-diyne (CID 122240234) is 3,3-dimethylocta-1,7-diyne.
What is the SMILES notation for 3,3-dimethylocta-1,7-diyne?
The canonical SMILES for 3,3-dimethylocta-1,7-diyne is C#CCCCC(C)(C)C#C.
What is the InChIKey of 3,3-dimethylocta-1,7-diyne?
The InChIKey is JBYJQJKEJMZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-5-7-8-9-10(3,4)6-2/h1-2H,7-9H2,3-4H3.
What are the key properties of 3,3-dimethylocta-1,7-diyne?
3,3-dimethylocta-1,7-diyne has a molecular weight of 134.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylocta-1,7-diyne is sourced from PubChem (CID 122240234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).