2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene

C8H7Cl5 — CID 88620289

IUPAC2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene
SMILESC=C(Cl)C(Cl)=CC(C)(Cl)C(Cl)=CCl
InChIInChI=1S/C8H7Cl5/c1-5(10)6(11)3-8(2,13)7(12)4-9/h3-4H,1H2,2H3
InChIKeyHSCSDKVQZWOMFV-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.18
Rot. Bonds3

About 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene

2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene (PubChem CID 88620289) has the molecular formula C8H7Cl5 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene.

Molecular Properties

Compound Name2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene
PubChem CID88620289
Molecular FormulaC8H7Cl5
Molecular Weight280.41 g/mol
Exact Mass277.90
IUPAC Name2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene
SMILESC=C(Cl)C(Cl)=CC(C)(Cl)C(Cl)=CCl
InChIInChI=1S/C8H7Cl5/c1-5(10)6(11)3-8(2,13)7(12)4-9/h3-4H,1H2,2H3
InChIKeyHSCSDKVQZWOMFV-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.18
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 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene?
The IUPAC name of 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene (CID 88620289) is 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene.
What is the SMILES notation for 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene?
The canonical SMILES for 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene is C=C(Cl)C(Cl)=CC(C)(Cl)C(Cl)=CCl.
What is the InChIKey of 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene?
The InChIKey is HSCSDKVQZWOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl5/c1-5(10)6(11)3-8(2,13)7(12)4-9/h3-4H,1H2,2H3.
What are the key properties of 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene?
2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene has a molecular weight of 280.41 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7-pentachloro-5-methylhepta-1,3,6-triene is sourced from PubChem (CID 88620289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).