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

C9H14BrCl — CID 144931802

IUPAC(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C(/C)C(=C)Br.CC
InChIInChI=1S/C7H8BrCl.C2H6/c1-5(7(3)8)4-6(2)9;1-2/h4H,2-3H2,1H3;1-2H3/b5-4-;
InChIKeyMVZXCIILJGXCCW-MKWAYWHRSA-N
MW237.57 g/mol
LogP4.62
Rot. Bonds2

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

(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane (PubChem CID 144931802) has the molecular formula C9H14BrCl and a molecular weight of 237.57 g/mol. Its IUPAC name is (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane
PubChem CID144931802
Molecular FormulaC9H14BrCl
Molecular Weight237.57 g/mol
Exact Mass236.00
IUPAC Name(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C(/C)C(=C)Br.CC
InChIInChI=1S/C7H8BrCl.C2H6/c1-5(7(3)8)4-6(2)9;1-2/h4H,2-3H2,1H3;1-2H3/b5-4-;
InChIKeyMVZXCIILJGXCCW-MKWAYWHRSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane (CID 144931802) is (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane is C=C(Cl)/C=C(/C)C(=C)Br.CC.
What is the InChIKey of (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane?
The InChIKey is MVZXCIILJGXCCW-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H8BrCl.C2H6/c1-5(7(3)8)4-6(2)9;1-2/h4H,2-3H2,1H3;1-2H3/b5-4-;.
What are the key properties of (3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane?
(3Z)-2-bromo-5-chloro-3-methylhexa-1,3,5-triene;ethane has a molecular weight of 237.57 g/mol, XLogP of 4.62, 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-chloro-3-methylhexa-1,3,5-triene;ethane is sourced from PubChem (CID 144931802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).