2-bromo-6-methylhepta-1,5-diene

C8H13Br — CID 12000295

IUPAC2-bromo-6-methylhepta-1,5-diene
SMILESC=C(Br)CCC=C(C)C
InChIInChI=1S/C8H13Br/c1-7(2)5-4-6-8(3)9/h5H,3-4,6H2,1-2H3
InChIKeyKPAKKZLBSFIUKG-UHFFFAOYSA-N
MW189.10 g/mol
LogP3.64
Rot. Bonds3

About 2-bromo-6-methylhepta-1,5-diene

2-bromo-6-methylhepta-1,5-diene (PubChem CID 12000295) has the molecular formula C8H13Br and a molecular weight of 189.10 g/mol. Its IUPAC name is 2-bromo-6-methylhepta-1,5-diene.

Molecular Properties

Compound Name2-bromo-6-methylhepta-1,5-diene
PubChem CID12000295
Molecular FormulaC8H13Br
Molecular Weight189.10 g/mol
Exact Mass188.02
IUPAC Name2-bromo-6-methylhepta-1,5-diene
SMILESC=C(Br)CCC=C(C)C
InChIInChI=1S/C8H13Br/c1-7(2)5-4-6-8(3)9/h5H,3-4,6H2,1-2H3
InChIKeyKPAKKZLBSFIUKG-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3-methylideneocta-1,6-diene
CID 173118544
2-ethylidene-6-methylhept-5-en-1-ol
CID 54249540
(1E)-2,6-dimethylhepta-1,5-dien-1-ol
CID 12944525
(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraene
CID 11758910
(2R)-7-methyl-3-methylideneoct-6-en-2-ol
CID 10953746
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
7-methyl-3-methylideneocta-1,6-diene-1-thione
CID 175121467
7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
CID 158652324

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methylhepta-1,5-diene?
The IUPAC name of 2-bromo-6-methylhepta-1,5-diene (CID 12000295) is 2-bromo-6-methylhepta-1,5-diene.
What is the SMILES notation for 2-bromo-6-methylhepta-1,5-diene?
The canonical SMILES for 2-bromo-6-methylhepta-1,5-diene is C=C(Br)CCC=C(C)C.
What is the InChIKey of 2-bromo-6-methylhepta-1,5-diene?
The InChIKey is KPAKKZLBSFIUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br/c1-7(2)5-4-6-8(3)9/h5H,3-4,6H2,1-2H3.
What are the key properties of 2-bromo-6-methylhepta-1,5-diene?
2-bromo-6-methylhepta-1,5-diene has a molecular weight of 189.10 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methylhepta-1,5-diene is sourced from PubChem (CID 12000295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).