2,5,5-trimethylhepta-1,3,6-triene

C10H16 — CID 564723

IUPAC2,5,5-trimethylhepta-1,3,6-triene
SMILESC=CC(C)(C)C=CC(=C)C
InChIInChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3
InChIKeyBYLJEQIUXOYKOB-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.33
Rot. Bonds3

About 2,5,5-trimethylhepta-1,3,6-triene

2,5,5-trimethylhepta-1,3,6-triene (PubChem CID 564723) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2,5,5-trimethylhepta-1,3,6-triene.

Molecular Properties

Compound Name2,5,5-trimethylhepta-1,3,6-triene
PubChem CID564723
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name2,5,5-trimethylhepta-1,3,6-triene
SMILESC=CC(C)(C)C=CC(=C)C
InChIInChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3
InChIKeyBYLJEQIUXOYKOB-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5,5-trimethylhepta-1,3,6-triene 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 2,5,5-trimethylhepta-1,3,6-triene?
The IUPAC name of 2,5,5-trimethylhepta-1,3,6-triene (CID 564723) is 2,5,5-trimethylhepta-1,3,6-triene.
What is the SMILES notation for 2,5,5-trimethylhepta-1,3,6-triene?
The canonical SMILES for 2,5,5-trimethylhepta-1,3,6-triene is C=CC(C)(C)C=CC(=C)C.
What is the InChIKey of 2,5,5-trimethylhepta-1,3,6-triene?
The InChIKey is BYLJEQIUXOYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3.
What are the key properties of 2,5,5-trimethylhepta-1,3,6-triene?
2,5,5-trimethylhepta-1,3,6-triene has a molecular weight of 136.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhepta-1,3,6-triene is sourced from PubChem (CID 564723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).