2,3,6-trimethylhepta-1,6-diene

C10H18 — CID 535020

IUPAC2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C
InChIInChI=1S/C10H18/c1-8(2)6-7-10(5)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyUSPWMZFNCTUOTC-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.55
Rot. Bonds4

About 2,3,6-trimethylhepta-1,6-diene

2,3,6-trimethylhepta-1,6-diene (PubChem CID 535020) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 2,3,6-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name2,3,6-trimethylhepta-1,6-diene
PubChem CID535020
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C
InChIInChI=1S/C10H18/c1-8(2)6-7-10(5)9(3)4/h10H,1,3,6-7H2,2,4-5H3
InChIKeyUSPWMZFNCTUOTC-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,6-trimethylhepta-1,6-diene 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 2,3,6-trimethylhepta-1,6-diene?
The IUPAC name of 2,3,6-trimethylhepta-1,6-diene (CID 535020) is 2,3,6-trimethylhepta-1,6-diene.
What is the SMILES notation for 2,3,6-trimethylhepta-1,6-diene?
The canonical SMILES for 2,3,6-trimethylhepta-1,6-diene is C=C(C)CCC(C)C(=C)C.
What is the InChIKey of 2,3,6-trimethylhepta-1,6-diene?
The InChIKey is USPWMZFNCTUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-8(2)6-7-10(5)9(3)4/h10H,1,3,6-7H2,2,4-5H3.
What are the key properties of 2,3,6-trimethylhepta-1,6-diene?
2,3,6-trimethylhepta-1,6-diene has a molecular weight of 138.25 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethylhepta-1,6-diene is sourced from PubChem (CID 535020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).