(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene

C13H25Br — CID 170848499

IUPAC(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene
SMILESC/C(=C\C(C)(Br)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25Br/c1-10(11(2,3)4)9-13(8,14)12(5,6)7/h9H,1-8H3/b10-9+
InChIKeyNKPUCLKESULDQI-MDZDMXLPSA-N
MW261.25 g/mol
LogP5.18
Rot. Bonds1

About (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene

(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene (PubChem CID 170848499) has the molecular formula C13H25Br and a molecular weight of 261.25 g/mol. Its IUPAC name is (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene.

Molecular Properties

Compound Name(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene
PubChem CID170848499
Molecular FormulaC13H25Br
Molecular Weight261.25 g/mol
Exact Mass260.11
IUPAC Name(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene
SMILESC/C(=C\C(C)(Br)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25Br/c1-10(11(2,3)4)9-13(8,14)12(5,6)7/h9H,1-8H3/b10-9+
InChIKeyNKPUCLKESULDQI-MDZDMXLPSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.18
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'}

Analyze (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene?
The IUPAC name of (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene (CID 170848499) is (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene.
What is the SMILES notation for (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene?
The canonical SMILES for (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene is C/C(=C\C(C)(Br)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene?
The InChIKey is NKPUCLKESULDQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H25Br/c1-10(11(2,3)4)9-13(8,14)12(5,6)7/h9H,1-8H3/b10-9+.
What are the key properties of (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene?
(E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene has a molecular weight of 261.25 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-2,2,3,5,6,6-hexamethylhept-3-ene is sourced from PubChem (CID 170848499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).