1-bromo-3-methylideneheptane

C8H15Br — CID 57170526

IUPAC1-bromo-3-methylideneheptane
SMILESC=C(CCBr)CCCC
InChIInChI=1S/C8H15Br/c1-3-4-5-8(2)6-7-9/h2-7H2,1H3
InChIKeyFTVPEFVPQGUOLC-UHFFFAOYSA-N
MW191.11 g/mol
LogP3.52
Rot. Bonds5

About 1-bromo-3-methylideneheptane

1-bromo-3-methylideneheptane (PubChem CID 57170526) has the molecular formula C8H15Br and a molecular weight of 191.11 g/mol. Its IUPAC name is 1-bromo-3-methylideneheptane.

Molecular Properties

Compound Name1-bromo-3-methylideneheptane
PubChem CID57170526
Molecular FormulaC8H15Br
Molecular Weight191.11 g/mol
Exact Mass190.04
IUPAC Name1-bromo-3-methylideneheptane
SMILESC=C(CCBr)CCCC
InChIInChI=1S/C8H15Br/c1-3-4-5-8(2)6-7-9/h2-7H2,1H3
InChIKeyFTVPEFVPQGUOLC-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 53.52
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 1-bromo-3-methylideneheptane?
The IUPAC name of 1-bromo-3-methylideneheptane (CID 57170526) is 1-bromo-3-methylideneheptane.
What is the SMILES notation for 1-bromo-3-methylideneheptane?
The canonical SMILES for 1-bromo-3-methylideneheptane is C=C(CCBr)CCCC.
What is the InChIKey of 1-bromo-3-methylideneheptane?
The InChIKey is FTVPEFVPQGUOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Br/c1-3-4-5-8(2)6-7-9/h2-7H2,1H3.
What are the key properties of 1-bromo-3-methylideneheptane?
1-bromo-3-methylideneheptane has a molecular weight of 191.11 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylideneheptane is sourced from PubChem (CID 57170526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).