1,5-dichloro-3-ethylhexa-1,2,4-triene

C8H10Cl2 — CID 123471321

IUPAC1,5-dichloro-3-ethylhexa-1,2,4-triene
SMILESCCC(=C=CCl)C=C(C)Cl
InChIInChI=1S/C8H10Cl2/c1-3-8(4-5-9)6-7(2)10/h5-6H,3H2,1-2H3
InChIKeyGKKBWNHYQMQLRT-UHFFFAOYSA-N
MW177.07 g/mol
LogP3.82
Rot. Bonds2

About 1,5-dichloro-3-ethylhexa-1,2,4-triene

1,5-dichloro-3-ethylhexa-1,2,4-triene (PubChem CID 123471321) has the molecular formula C8H10Cl2 and a molecular weight of 177.07 g/mol. Its IUPAC name is 1,5-dichloro-3-ethylhexa-1,2,4-triene.

Molecular Properties

Compound Name1,5-dichloro-3-ethylhexa-1,2,4-triene
PubChem CID123471321
Molecular FormulaC8H10Cl2
Molecular Weight177.07 g/mol
Exact Mass176.02
IUPAC Name1,5-dichloro-3-ethylhexa-1,2,4-triene
SMILESCCC(=C=CCl)C=C(C)Cl
InChIInChI=1S/C8H10Cl2/c1-3-8(4-5-9)6-7(2)10/h5-6H,3H2,1-2H3
InChIKeyGKKBWNHYQMQLRT-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-3-chlorobut-2-enoic acid;gallane
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CID 142113261

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-3-ethylhexa-1,2,4-triene?
The IUPAC name of 1,5-dichloro-3-ethylhexa-1,2,4-triene (CID 123471321) is 1,5-dichloro-3-ethylhexa-1,2,4-triene.
What is the SMILES notation for 1,5-dichloro-3-ethylhexa-1,2,4-triene?
The canonical SMILES for 1,5-dichloro-3-ethylhexa-1,2,4-triene is CCC(=C=CCl)C=C(C)Cl.
What is the InChIKey of 1,5-dichloro-3-ethylhexa-1,2,4-triene?
The InChIKey is GKKBWNHYQMQLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2/c1-3-8(4-5-9)6-7(2)10/h5-6H,3H2,1-2H3.
What are the key properties of 1,5-dichloro-3-ethylhexa-1,2,4-triene?
1,5-dichloro-3-ethylhexa-1,2,4-triene has a molecular weight of 177.07 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-3-ethylhexa-1,2,4-triene is sourced from PubChem (CID 123471321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).