6-chloro-2-methylhexa-1,3,4-triene

C7H9Cl — CID 55301873

IUPAC6-chloro-2-methylhexa-1,3,4-triene
SMILESC=C(C)C=C=CCCl
InChIInChI=1S/C7H9Cl/c1-7(2)5-3-4-6-8/h4-5H,1,6H2,2H3
InChIKeyFEBAQTZMMMXQHG-UHFFFAOYSA-N
MW128.60 g/mol
LogP2.51
Rot. Bonds2

About 6-chloro-2-methylhexa-1,3,4-triene

6-chloro-2-methylhexa-1,3,4-triene (PubChem CID 55301873) has the molecular formula C7H9Cl and a molecular weight of 128.60 g/mol. Its IUPAC name is 6-chloro-2-methylhexa-1,3,4-triene.

Molecular Properties

Compound Name6-chloro-2-methylhexa-1,3,4-triene
PubChem CID55301873
Molecular FormulaC7H9Cl
Molecular Weight128.60 g/mol
Exact Mass128.04
IUPAC Name6-chloro-2-methylhexa-1,3,4-triene
SMILESC=C(C)C=C=CCCl
InChIInChI=1S/C7H9Cl/c1-7(2)5-3-4-6-8/h4-5H,1,6H2,2H3
InChIKeyFEBAQTZMMMXQHG-UHFFFAOYSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.60
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylhexa-1,3,4-triene?
The IUPAC name of 6-chloro-2-methylhexa-1,3,4-triene (CID 55301873) is 6-chloro-2-methylhexa-1,3,4-triene.
What is the SMILES notation for 6-chloro-2-methylhexa-1,3,4-triene?
The canonical SMILES for 6-chloro-2-methylhexa-1,3,4-triene is C=C(C)C=C=CCCl.
What is the InChIKey of 6-chloro-2-methylhexa-1,3,4-triene?
The InChIKey is FEBAQTZMMMXQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl/c1-7(2)5-3-4-6-8/h4-5H,1,6H2,2H3.
What are the key properties of 6-chloro-2-methylhexa-1,3,4-triene?
6-chloro-2-methylhexa-1,3,4-triene has a molecular weight of 128.60 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylhexa-1,3,4-triene is sourced from PubChem (CID 55301873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).