(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene

C8H10BrCl — CID 167006438

IUPAC(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene
SMILESCC(=C/C=C(\C)Br)/C=C/Cl
InChIInChI=1S/C8H10BrCl/c1-7(5-6-10)3-4-8(2)9/h3-6H,1-2H3/b6-5+,7-3-,8-4+
InChIKeyBSGYSGSXPYCHSH-HYTUWCGKSA-N
MW221.53 g/mol
LogP3.98
Rot. Bonds2

About (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene

(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene (PubChem CID 167006438) has the molecular formula C8H10BrCl and a molecular weight of 221.53 g/mol. Its IUPAC name is (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene
PubChem CID167006438
Molecular FormulaC8H10BrCl
Molecular Weight221.53 g/mol
Exact Mass219.97
IUPAC Name(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene
SMILESCC(=C/C=C(\C)Br)/C=C/Cl
InChIInChI=1S/C8H10BrCl/c1-7(5-6-10)3-4-8(2)9/h3-6H,1-2H3/b6-5+,7-3-,8-4+
InChIKeyBSGYSGSXPYCHSH-HYTUWCGKSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.53
LogP ≤ 53.98
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

(1E,3Z,5E)-1-chloro-3-methylhepta-1,3,5-triene
CID 89172604
(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene
CID 89229464
(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-triene
CID 89318650
(1E,3Z,5E)-6-bromo-1-chloro-3-methylhexa-1,3,5-triene
CID 89994417
(3Z,5E)-2-bromo-6-chloro-4-methylhepta-1,3,5-triene
CID 141779508
(1E,3E,5Z)-1-chloro-3-ethenylhepta-1,3,5-triene
CID 141922043
2-Bromo-5-(chloromethyl)cyclohepta-1,3,5-triene
CID 143165486
(3Z,5E)-5-bromo-7-chloro-4-methylhepta-1,3,5-triene
CID 143487102
Chloroethane;3-ethenylhexa-1,3,5-triene
CID 144111997
(3Z,5Z)-3-bromo-4-(chloromethyl)hepta-1,3,5-triene
CID 144519175
(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane
CID 144931802
(3E)-2-bromo-4-(chloromethyl)hexa-1,3,5-triene;ethane
CID 145208558

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene?
The IUPAC name of (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene (CID 167006438) is (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene is CC(=C/C=C(\C)Br)/C=C/Cl.
What is the InChIKey of (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene?
The InChIKey is BSGYSGSXPYCHSH-HYTUWCGKSA-N. The full InChI is InChI=1S/C8H10BrCl/c1-7(5-6-10)3-4-8(2)9/h3-6H,1-2H3/b6-5+,7-3-,8-4+.
What are the key properties of (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene?
(1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene has a molecular weight of 221.53 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-6-bromo-1-chloro-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 167006438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).