2,3,5-trimethylhexa-2,4-diene

C9H16 — CID 15696321

IUPAC2,3,5-trimethylhexa-2,4-diene
SMILESCC(C)=CC(C)=C(C)C
InChIInChI=1S/C9H16/c1-7(2)6-9(5)8(3)4/h6H,1-5H3
InChIKeyQDXHAIXUUZMTLO-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.31
Rot. Bonds1

About 2,3,5-trimethylhexa-2,4-diene

2,3,5-trimethylhexa-2,4-diene (PubChem CID 15696321) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 2,3,5-trimethylhexa-2,4-diene.

Molecular Properties

Compound Name2,3,5-trimethylhexa-2,4-diene
PubChem CID15696321
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name2,3,5-trimethylhexa-2,4-diene
SMILESCC(C)=CC(C)=C(C)C
InChIInChI=1S/C9H16/c1-7(2)6-9(5)8(3)4/h6H,1-5H3
InChIKeyQDXHAIXUUZMTLO-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylhexa-2,4-diene?
The IUPAC name of 2,3,5-trimethylhexa-2,4-diene (CID 15696321) is 2,3,5-trimethylhexa-2,4-diene.
What is the SMILES notation for 2,3,5-trimethylhexa-2,4-diene?
The canonical SMILES for 2,3,5-trimethylhexa-2,4-diene is CC(C)=CC(C)=C(C)C.
What is the InChIKey of 2,3,5-trimethylhexa-2,4-diene?
The InChIKey is QDXHAIXUUZMTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-7(2)6-9(5)8(3)4/h6H,1-5H3.
What are the key properties of 2,3,5-trimethylhexa-2,4-diene?
2,3,5-trimethylhexa-2,4-diene has a molecular weight of 124.23 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylhexa-2,4-diene is sourced from PubChem (CID 15696321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).