3-bromo-3-methylhex-1-ene

C7H13Br — CID 123846204

IUPAC3-bromo-3-methylhex-1-ene
SMILESC=CC(C)(Br)CCC
InChIInChI=1S/C7H13Br/c1-4-6-7(3,8)5-2/h5H,2,4,6H2,1,3H3
InChIKeyBKUKATGWKKBSNP-UHFFFAOYSA-N
MW177.08 g/mol
LogP3.13
Rot. Bonds3

About 3-bromo-3-methylhex-1-ene

3-bromo-3-methylhex-1-ene (PubChem CID 123846204) has the molecular formula C7H13Br and a molecular weight of 177.08 g/mol. Its IUPAC name is 3-bromo-3-methylhex-1-ene.

Molecular Properties

Compound Name3-bromo-3-methylhex-1-ene
PubChem CID123846204
Molecular FormulaC7H13Br
Molecular Weight177.08 g/mol
Exact Mass176.02
IUPAC Name3-bromo-3-methylhex-1-ene
SMILESC=CC(C)(Br)CCC
InChIInChI=1S/C7H13Br/c1-4-6-7(3,8)5-2/h5H,2,4,6H2,1,3H3
InChIKeyBKUKATGWKKBSNP-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-methylhex-1-ene?
The IUPAC name of 3-bromo-3-methylhex-1-ene (CID 123846204) is 3-bromo-3-methylhex-1-ene.
What is the SMILES notation for 3-bromo-3-methylhex-1-ene?
The canonical SMILES for 3-bromo-3-methylhex-1-ene is C=CC(C)(Br)CCC.
What is the InChIKey of 3-bromo-3-methylhex-1-ene?
The InChIKey is BKUKATGWKKBSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br/c1-4-6-7(3,8)5-2/h5H,2,4,6H2,1,3H3.
What are the key properties of 3-bromo-3-methylhex-1-ene?
3-bromo-3-methylhex-1-ene has a molecular weight of 177.08 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methylhex-1-ene is sourced from PubChem (CID 123846204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).