(3Z)-2-bromo-6-methylhepta-1,3,5-triene

C8H11Br — CID 118586502

IUPAC(3Z)-2-bromo-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C=C\C=C(C)C
InChIInChI=1S/C8H11Br/c1-7(2)5-4-6-8(3)9/h4-6H,3H2,1-2H3/b6-4-
InChIKeyNPKFYDXDSWAVFH-XQRVVYSFSA-N
MW187.08 g/mol
LogP3.42
Rot. Bonds2

About (3Z)-2-bromo-6-methylhepta-1,3,5-triene

(3Z)-2-bromo-6-methylhepta-1,3,5-triene (PubChem CID 118586502) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is (3Z)-2-bromo-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-bromo-6-methylhepta-1,3,5-triene
PubChem CID118586502
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name(3Z)-2-bromo-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C=C\C=C(C)C
InChIInChI=1S/C8H11Br/c1-7(2)5-4-6-8(3)9/h4-6H,3H2,1-2H3/b6-4-
InChIKeyNPKFYDXDSWAVFH-XQRVVYSFSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.42
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

3-Bromo-4-methyl-1,3-pentadiene
CID 13300176
4-Bromo-5-fluoroocta-2,4,6-triene
CID 124033924
(1E,3Z)-1-bromo-5-fluoro-6-methylhepta-1,3,5-triene
CID 139418379
(2E,4E,6E)-4-bromo-2-fluoroocta-2,4,6-triene
CID 141837933
(3E)-3-bromo-5-fluoro-6-methylhepta-1,3,5-triene
CID 143758512
(3Z)-5-bromo-2-fluoro-6-methylhepta-1,3,5-triene
CID 164594397
(4E,6Z)-3-bromo-4-fluoro-2-methylocta-2,4,6-triene
CID 171529210
ZINC;bromobenzene;butane
CID 139245942
(3E)-4-bromo-5-fluoro-6-methylhepta-1,3,5-triene
CID 170740186
(3E)-5-bromo-4-methylpenta-1,3-diene
CID 11286621
2-Bromo-4-methylpenta-1,3-diene
CID 14972765
(2E,4E,6E)-1,8-dibromo-2,7-dimethyl-2,4,6-octatriene
CID 24974975

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-bromo-6-methylhepta-1,3,5-triene?
The IUPAC name of (3Z)-2-bromo-6-methylhepta-1,3,5-triene (CID 118586502) is (3Z)-2-bromo-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z)-2-bromo-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z)-2-bromo-6-methylhepta-1,3,5-triene is C=C(Br)/C=C\C=C(C)C.
What is the InChIKey of (3Z)-2-bromo-6-methylhepta-1,3,5-triene?
The InChIKey is NPKFYDXDSWAVFH-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H11Br/c1-7(2)5-4-6-8(3)9/h4-6H,3H2,1-2H3/b6-4-.
What are the key properties of (3Z)-2-bromo-6-methylhepta-1,3,5-triene?
(3Z)-2-bromo-6-methylhepta-1,3,5-triene has a molecular weight of 187.08 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-bromo-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 118586502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).