(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane

C10H17Br — CID 144637545

IUPAC(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
SMILESC=C(C)/C=C\C(Br)=C/C.CC
InChIInChI=1S/C8H11Br.C2H6/c1-4-8(9)6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;
InChIKeyMLCQYYUADJWMRO-KCWJKURDSA-N
MW217.15 g/mol
LogP4.44
Rot. Bonds2

About (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane

(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane (PubChem CID 144637545) has the molecular formula C10H17Br and a molecular weight of 217.15 g/mol. Its IUPAC name is (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
PubChem CID144637545
Molecular FormulaC10H17Br
Molecular Weight217.15 g/mol
Exact Mass216.05
IUPAC Name(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
SMILESC=C(C)/C=C\C(Br)=C/C.CC
InChIInChI=1S/C8H11Br.C2H6/c1-4-8(9)6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;
InChIKeyMLCQYYUADJWMRO-KCWJKURDSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 54.44
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,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane?
The IUPAC name of (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane (CID 144637545) is (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane.
What is the SMILES notation for (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane?
The canonical SMILES for (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane is C=C(C)/C=C\C(Br)=C/C.CC.
What is the InChIKey of (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane?
The InChIKey is MLCQYYUADJWMRO-KCWJKURDSA-N. The full InChI is InChI=1S/C8H11Br.C2H6/c1-4-8(9)6-5-7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b6-5-,8-4+;.
What are the key properties of (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane?
(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane has a molecular weight of 217.15 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane is sourced from PubChem (CID 144637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).