4,6-dimethylhepta-1,4,5-triene

C9H14 — CID 123770886

IUPAC4,6-dimethylhepta-1,4,5-triene
SMILESC=CCC(C)=C=C(C)C
InChIInChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,1,6H2,2-4H3
InChIKeyVQPFSUDHWRRVLZ-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.07
Rot. Bonds2

About 4,6-dimethylhepta-1,4,5-triene

4,6-dimethylhepta-1,4,5-triene (PubChem CID 123770886) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 4,6-dimethylhepta-1,4,5-triene.

Molecular Properties

Compound Name4,6-dimethylhepta-1,4,5-triene
PubChem CID123770886
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name4,6-dimethylhepta-1,4,5-triene
SMILESC=CCC(C)=C=C(C)C
InChIInChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,1,6H2,2-4H3
InChIKeyVQPFSUDHWRRVLZ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylhepta-1,4,5-triene?
The IUPAC name of 4,6-dimethylhepta-1,4,5-triene (CID 123770886) is 4,6-dimethylhepta-1,4,5-triene.
What is the SMILES notation for 4,6-dimethylhepta-1,4,5-triene?
The canonical SMILES for 4,6-dimethylhepta-1,4,5-triene is C=CCC(C)=C=C(C)C.
What is the InChIKey of 4,6-dimethylhepta-1,4,5-triene?
The InChIKey is VQPFSUDHWRRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-9(4)7-8(2)3/h5H,1,6H2,2-4H3.
What are the key properties of 4,6-dimethylhepta-1,4,5-triene?
4,6-dimethylhepta-1,4,5-triene has a molecular weight of 122.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylhepta-1,4,5-triene is sourced from PubChem (CID 123770886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).