4-bromohepta-1,6-diene

C7H11Br — CID 12714118

IUPAC4-bromohepta-1,6-diene
SMILESC=CCC(Br)CC=C
InChIInChI=1S/C7H11Br/c1-3-5-7(8)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeyDATMXJZVRMAEML-UHFFFAOYSA-N
MW175.07 g/mol
LogP2.90
Rot. Bonds4

About 4-bromohepta-1,6-diene

4-bromohepta-1,6-diene (PubChem CID 12714118) has the molecular formula C7H11Br and a molecular weight of 175.07 g/mol. Its IUPAC name is 4-bromohepta-1,6-diene.

Molecular Properties

Compound Name4-bromohepta-1,6-diene
PubChem CID12714118
Molecular FormulaC7H11Br
Molecular Weight175.07 g/mol
Exact Mass174.00
IUPAC Name4-bromohepta-1,6-diene
SMILESC=CCC(Br)CC=C
InChIInChI=1S/C7H11Br/c1-3-5-7(8)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeyDATMXJZVRMAEML-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 52.90
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 4-bromohepta-1,6-diene?
The IUPAC name of 4-bromohepta-1,6-diene (CID 12714118) is 4-bromohepta-1,6-diene.
What is the SMILES notation for 4-bromohepta-1,6-diene?
The canonical SMILES for 4-bromohepta-1,6-diene is C=CCC(Br)CC=C.
What is the InChIKey of 4-bromohepta-1,6-diene?
The InChIKey is DATMXJZVRMAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br/c1-3-5-7(8)6-4-2/h3-4,7H,1-2,5-6H2.
What are the key properties of 4-bromohepta-1,6-diene?
4-bromohepta-1,6-diene has a molecular weight of 175.07 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohepta-1,6-diene is sourced from PubChem (CID 12714118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).