7-bromo-3,3,4,4-tetradeuteriohept-1-ene

C7H13Br — CID 58282773

IUPAC7-bromo-3,3,4,4-tetradeuteriohept-1-ene
SMILES[2H]C([2H])(C=C)C([2H])([2H])CCCBr
InChIInChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/i3D2,4D2
InChIKeyGNYDYUQVALBGGZ-KHORGVISSA-N
MW181.11 g/mol
LogP3.13
Rot. Bonds5

About 7-bromo-3,3,4,4-tetradeuteriohept-1-ene

7-bromo-3,3,4,4-tetradeuteriohept-1-ene (PubChem CID 58282773) has the molecular formula C7H13Br and a molecular weight of 181.11 g/mol. Its IUPAC name is 7-bromo-3,3,4,4-tetradeuteriohept-1-ene.

Molecular Properties

Compound Name7-bromo-3,3,4,4-tetradeuteriohept-1-ene
PubChem CID58282773
Molecular FormulaC7H13Br
Molecular Weight181.11 g/mol
Exact Mass180.05
IUPAC Name7-bromo-3,3,4,4-tetradeuteriohept-1-ene
SMILES[2H]C([2H])(C=C)C([2H])([2H])CCCBr
InChIInChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/i3D2,4D2
InChIKeyGNYDYUQVALBGGZ-KHORGVISSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
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 7-bromo-3,3,4,4-tetradeuteriohept-1-ene?
The IUPAC name of 7-bromo-3,3,4,4-tetradeuteriohept-1-ene (CID 58282773) is 7-bromo-3,3,4,4-tetradeuteriohept-1-ene.
What is the SMILES notation for 7-bromo-3,3,4,4-tetradeuteriohept-1-ene?
The canonical SMILES for 7-bromo-3,3,4,4-tetradeuteriohept-1-ene is [2H]C([2H])(C=C)C([2H])([2H])CCCBr.
What is the InChIKey of 7-bromo-3,3,4,4-tetradeuteriohept-1-ene?
The InChIKey is GNYDYUQVALBGGZ-KHORGVISSA-N. The full InChI is InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/i3D2,4D2.
What are the key properties of 7-bromo-3,3,4,4-tetradeuteriohept-1-ene?
7-bromo-3,3,4,4-tetradeuteriohept-1-ene has a molecular weight of 181.11 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3,4,4-tetradeuteriohept-1-ene is sourced from PubChem (CID 58282773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).