(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene

C8H10BrCl — CID 143487102

IUPAC(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C(Br)=C/CCl
InChIInChI=1S/C8H10BrCl/c1-3-4-7(2)8(9)5-6-10/h3-5H,1,6H2,2H3/b7-4-,8-5+
InChIKeyBXBDRUGXLDVVLS-DKBJKEKUSA-N
MW221.52 g/mol
LogP3.64
Rot. Bonds3

About (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene

(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene (PubChem CID 143487102) has the molecular formula C8H10BrCl and a molecular weight of 221.52 g/mol. Its IUPAC name is (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene
PubChem CID143487102
Molecular FormulaC8H10BrCl
Molecular Weight221.52 g/mol
Exact Mass219.97
IUPAC Name(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene
SMILESC=C/C=C(C)\C(Br)=C/CCl
InChIInChI=1S/C8H10BrCl/c1-3-4-7(2)8(9)5-6-10/h3-5H,1,6H2,2H3/b7-4-,8-5+
InChIKeyBXBDRUGXLDVVLS-DKBJKEKUSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.52
LogP ≤ 53.64
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 (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene (CID 143487102) is (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene is C=C/C=C(C)\C(Br)=C/CCl.
What is the InChIKey of (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene?
The InChIKey is BXBDRUGXLDVVLS-DKBJKEKUSA-N. The full InChI is InChI=1S/C8H10BrCl/c1-3-4-7(2)8(9)5-6-10/h3-5H,1,6H2,2H3/b7-4-,8-5+.
What are the key properties of (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene?
(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene has a molecular weight of 221.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 143487102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).