2-bromo-4,4-dimethylhepta-1,6-diene

C9H15Br — CID 135080113

IUPAC2-bromo-4,4-dimethylhepta-1,6-diene
SMILESC=CCC(C)(C)CC(=C)Br
InChIInChI=1S/C9H15Br/c1-5-6-9(3,4)7-8(2)10/h5H,1-2,6-7H2,3-4H3
InChIKeyVIQFQYQDSYKTHL-UHFFFAOYSA-N
MW203.12 g/mol
LogP3.89
Rot. Bonds4

About 2-bromo-4,4-dimethylhepta-1,6-diene

2-bromo-4,4-dimethylhepta-1,6-diene (PubChem CID 135080113) has the molecular formula C9H15Br and a molecular weight of 203.12 g/mol. Its IUPAC name is 2-bromo-4,4-dimethylhepta-1,6-diene.

Molecular Properties

Compound Name2-bromo-4,4-dimethylhepta-1,6-diene
PubChem CID135080113
Molecular FormulaC9H15Br
Molecular Weight203.12 g/mol
Exact Mass202.04
IUPAC Name2-bromo-4,4-dimethylhepta-1,6-diene
SMILESC=CCC(C)(C)CC(=C)Br
InChIInChI=1S/C9H15Br/c1-5-6-9(3,4)7-8(2)10/h5H,1-2,6-7H2,3-4H3
InChIKeyVIQFQYQDSYKTHL-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 53.89
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

1-Hexene, 6-bromo-5,5-dimethyl-
CID 10330181
4-(Bromomethyl)-4-methylhex-1-ene
CID 126986663
4,4-Bis(bromomethyl)hepta-1,6-diene
CID 138976596
6-Bromo-4,4-dimethylhex-1-ene
CID 13119654
4-(2-Bromopropan-2-yl)-4,5,5-trimethylhex-1-ene
CID 20588997
5-Bromo-4,4,5-trimethylhex-1-ene
CID 20589000
2-Bromo-5,5-dimethylhex-1-ene
CID 60114006
3-Bromo-5,5-dimethylhex-1-ene
CID 88532652
3-Bromo-4,4-dimethylpent-1-ene
CID 88532655
5-Bromo-3,3,5-trimethylhex-1-ene
CID 88854203
7-Bromo-4,4,6,6-tetramethylhept-1-ene
CID 89043109
5-Bromo-3,3,5-trimethylhept-1-ene
CID 89277918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,4-dimethylhepta-1,6-diene?
The IUPAC name of 2-bromo-4,4-dimethylhepta-1,6-diene (CID 135080113) is 2-bromo-4,4-dimethylhepta-1,6-diene.
What is the SMILES notation for 2-bromo-4,4-dimethylhepta-1,6-diene?
The canonical SMILES for 2-bromo-4,4-dimethylhepta-1,6-diene is C=CCC(C)(C)CC(=C)Br.
What is the InChIKey of 2-bromo-4,4-dimethylhepta-1,6-diene?
The InChIKey is VIQFQYQDSYKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br/c1-5-6-9(3,4)7-8(2)10/h5H,1-2,6-7H2,3-4H3.
What are the key properties of 2-bromo-4,4-dimethylhepta-1,6-diene?
2-bromo-4,4-dimethylhepta-1,6-diene has a molecular weight of 203.12 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4-dimethylhepta-1,6-diene is sourced from PubChem (CID 135080113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).