(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene

C13H21Br — CID 170078822

IUPAC(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene
SMILESC=C(Br)/C(C)=C(C)\C=C(/C)C(C)CC
InChIInChI=1S/C13H21Br/c1-7-9(2)10(3)8-11(4)12(5)13(6)14/h8-9H,6-7H2,1-5H3/b10-8+,12-11-
InChIKeyJXELNASKUVBQDH-GHGFDZLXSA-N
MW257.21 g/mol
LogP5.22
Rot. Bonds4

About (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene

(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene (PubChem CID 170078822) has the molecular formula C13H21Br and a molecular weight of 257.21 g/mol. Its IUPAC name is (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene
PubChem CID170078822
Molecular FormulaC13H21Br
Molecular Weight257.21 g/mol
Exact Mass256.08
IUPAC Name(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene
SMILESC=C(Br)/C(C)=C(C)\C=C(/C)C(C)CC
InChIInChI=1S/C13H21Br/c1-7-9(2)10(3)8-11(4)12(5)13(6)14/h8-9H,6-7H2,1-5H3/b10-8+,12-11-
InChIKeyJXELNASKUVBQDH-GHGFDZLXSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.21
LogP ≤ 55.22
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)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene (CID 170078822) is (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene is C=C(Br)/C(C)=C(C)\C=C(/C)C(C)CC.
What is the InChIKey of (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene?
The InChIKey is JXELNASKUVBQDH-GHGFDZLXSA-N. The full InChI is InChI=1S/C13H21Br/c1-7-9(2)10(3)8-11(4)12(5)13(6)14/h8-9H,6-7H2,1-5H3/b10-8+,12-11-.
What are the key properties of (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene?
(3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene has a molecular weight of 257.21 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-bromo-3,4,6,7-tetramethylnona-1,3,5-triene is sourced from PubChem (CID 170078822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).