3-(bromomethyl)-2-methylhepta-1,6-diene

C9H15Br — CID 15714449

IUPAC3-(bromomethyl)-2-methylhepta-1,6-diene
SMILESC=CCCC(CBr)C(=C)C
InChIInChI=1S/C9H15Br/c1-4-5-6-9(7-10)8(2)3/h4,9H,1-2,5-7H2,3H3
InChIKeyKOANEYRRRXIUAQ-UHFFFAOYSA-N
MW203.12 g/mol
LogP3.54
Rot. Bonds5

About 3-(bromomethyl)-2-methylhepta-1,6-diene

3-(bromomethyl)-2-methylhepta-1,6-diene (PubChem CID 15714449) has the molecular formula C9H15Br and a molecular weight of 203.12 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methylhepta-1,6-diene.

Molecular Properties

Compound Name3-(bromomethyl)-2-methylhepta-1,6-diene
PubChem CID15714449
Molecular FormulaC9H15Br
Molecular Weight203.12 g/mol
Exact Mass202.04
IUPAC Name3-(bromomethyl)-2-methylhepta-1,6-diene
SMILESC=CCCC(CBr)C(=C)C
InChIInChI=1S/C9H15Br/c1-4-5-6-9(7-10)8(2)3/h4,9H,1-2,5-7H2,3H3
InChIKeyKOANEYRRRXIUAQ-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 53.54
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-(bromomethyl)-2-methylhepta-1,6-diene?
The IUPAC name of 3-(bromomethyl)-2-methylhepta-1,6-diene (CID 15714449) is 3-(bromomethyl)-2-methylhepta-1,6-diene.
What is the SMILES notation for 3-(bromomethyl)-2-methylhepta-1,6-diene?
The canonical SMILES for 3-(bromomethyl)-2-methylhepta-1,6-diene is C=CCCC(CBr)C(=C)C.
What is the InChIKey of 3-(bromomethyl)-2-methylhepta-1,6-diene?
The InChIKey is KOANEYRRRXIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br/c1-4-5-6-9(7-10)8(2)3/h4,9H,1-2,5-7H2,3H3.
What are the key properties of 3-(bromomethyl)-2-methylhepta-1,6-diene?
3-(bromomethyl)-2-methylhepta-1,6-diene has a molecular weight of 203.12 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methylhepta-1,6-diene is sourced from PubChem (CID 15714449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).