(3E)-2,6-dimethylhepta-1,3,6-triene

C9H14 — CID 5368331

IUPAC(3E)-2,6-dimethylhepta-1,3,6-triene
SMILESC=C(C)/C=C/CC(=C)C
InChIInChI=1S/C9H14/c1-8(2)6-5-7-9(3)4/h5-6H,1,3,7H2,2,4H3/b6-5+
InChIKeyBEVRACFYDJMTEY-AATRIKPKSA-N
MW122.21 g/mol
LogP3.08
Rot. Bonds3

About (3E)-2,6-dimethylhepta-1,3,6-triene

(3E)-2,6-dimethylhepta-1,3,6-triene (PubChem CID 5368331) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (3E)-2,6-dimethylhepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-2,6-dimethylhepta-1,3,6-triene
PubChem CID5368331
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(3E)-2,6-dimethylhepta-1,3,6-triene
SMILESC=C(C)/C=C/CC(=C)C
InChIInChI=1S/C9H14/c1-8(2)6-5-7-9(3)4/h5-6H,1,3,7H2,2,4H3/b6-5+
InChIKeyBEVRACFYDJMTEY-AATRIKPKSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,6-dimethylhepta-1,3,6-triene?
The IUPAC name of (3E)-2,6-dimethylhepta-1,3,6-triene (CID 5368331) is (3E)-2,6-dimethylhepta-1,3,6-triene.
What is the SMILES notation for (3E)-2,6-dimethylhepta-1,3,6-triene?
The canonical SMILES for (3E)-2,6-dimethylhepta-1,3,6-triene is C=C(C)/C=C/CC(=C)C.
What is the InChIKey of (3E)-2,6-dimethylhepta-1,3,6-triene?
The InChIKey is BEVRACFYDJMTEY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14/c1-8(2)6-5-7-9(3)4/h5-6H,1,3,7H2,2,4H3/b6-5+.
What are the key properties of (3E)-2,6-dimethylhepta-1,3,6-triene?
(3E)-2,6-dimethylhepta-1,3,6-triene has a molecular weight of 122.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,6-dimethylhepta-1,3,6-triene is sourced from PubChem (CID 5368331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).