(3S,4S)-4-bromo-3-methylhexanal

C₇H₁₃BrO — CID 118119173

About (3S,4S)-4-bromo-3-methylhexanal

(3S,4S)-4-bromo-3-methylhexanal (PubChem CID 118119173) has the molecular formula C₇H₁₃BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is (3S,4S)-4-bromo-3-methylhexanal.

Molecular Properties

• Compound Name: (3S,4S)-4-bromo-3-methylhexanal
• PubChem CID: 118119173
• Molecular Formula: C₇H₁₃BrO
• Molecular Weight: 193.08 g/mol
• Exact Mass: 192.01
• IUPAC Name: (3S,4S)-4-bromo-3-methylhexanal
• SMILES: CC[C@H](Br)[C@@H](C)CC=O
• InChI: InChI=1S/C7H13BrO/c1-3-7(8)6(2)4-5-9/h5-7H,3-4H2,1-2H3/t6-,7-/m0/s1
• InChIKey: VIZDYSQCBUXIRG-BQBZGAKWSA-N
• XLogP: 2.38
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	193.08
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-bromo-3-methylhexanal?

The IUPAC name of (3S,4S)-4-bromo-3-methylhexanal (CID 118119173) is (3S,4S)-4-bromo-3-methylhexanal.

What is the SMILES notation for (3S,4S)-4-bromo-3-methylhexanal?

The canonical SMILES for (3S,4S)-4-bromo-3-methylhexanal is CC[C@H](Br)[C@@H](C)CC=O.

What is the InChIKey of (3S,4S)-4-bromo-3-methylhexanal?

The InChIKey is VIZDYSQCBUXIRG-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13BrO/c1-3-7(8)6(2)4-5-9/h5-7H,3-4H2,1-2H3/t6-,7-/m0/s1.

What are the key properties of (3S,4S)-4-bromo-3-methylhexanal?

(3S,4S)-4-bromo-3-methylhexanal has a molecular weight of 193.08 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-bromo-3-methylhexanal is sourced from PubChem (CID 118119173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118119173 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.