(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane

C16H22BrCl — CID 143560535

IUPAC(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane
SMILESC=C(C)/C=C\C(=C)Br.CC.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H9Br.C7H7Cl.C2H6/c1-6(2)4-5-7(3)8;1-6-2-4-7(8)5-3-6;1-2/h4-5H,1,3H2,2H3;2-5H,1H3;1-2H3/b5-4-;;
InChIKeyYSLKSLBKKXMJCU-WNCVTPEDSA-N
MW329.71 g/mol
LogP6.70
Rot. Bonds2

About (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane

(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane (PubChem CID 143560535) has the molecular formula C16H22BrCl and a molecular weight of 329.71 g/mol. Its IUPAC name is (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane.

Molecular Properties

Compound Name(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane
PubChem CID143560535
Molecular FormulaC16H22BrCl
Molecular Weight329.71 g/mol
Exact Mass328.06
IUPAC Name(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane
SMILESC=C(C)/C=C\C(=C)Br.CC.Cc1ccc(Cl)cc1
InChIInChI=1S/C7H9Br.C7H7Cl.C2H6/c1-6(2)4-5-7(3)8;1-6-2-4-7(8)5-3-6;1-2/h4-5H,1,3H2,2H3;2-5H,1H3;1-2H3/b5-4-;;
InChIKeyYSLKSLBKKXMJCU-WNCVTPEDSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.71
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane?
The IUPAC name of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane (CID 143560535) is (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane.
What is the SMILES notation for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane?
The canonical SMILES for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane is C=C(C)/C=C\C(=C)Br.CC.Cc1ccc(Cl)cc1.
What is the InChIKey of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane?
The InChIKey is YSLKSLBKKXMJCU-WNCVTPEDSA-N. The full InChI is InChI=1S/C7H9Br.C7H7Cl.C2H6/c1-6(2)4-5-7(3)8;1-6-2-4-7(8)5-3-6;1-2/h4-5H,1,3H2,2H3;2-5H,1H3;1-2H3/b5-4-;;.
What are the key properties of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane?
(3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane has a molecular weight of 329.71 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;1-chloro-4-methylbenzene;ethane is sourced from PubChem (CID 143560535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).