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

C7H13BrO — CID 118119173

IUPAC(3S,4S)-4-bromo-3-methylhexanal
SMILESCC[C@H](Br)[C@@H](C)CC=O
InChIInChI=1S/C7H13BrO/c1-3-7(8)6(2)4-5-9/h5-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyVIZDYSQCBUXIRG-BQBZGAKWSA-N
MW193.08 g/mol
LogP2.38
Rot. Bonds4

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 CID118119173
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name(3S,4S)-4-bromo-3-methylhexanal
SMILESCC[C@H](Br)[C@@H](C)CC=O
InChIInChI=1S/C7H13BrO/c1-3-7(8)6(2)4-5-9/h5-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyVIZDYSQCBUXIRG-BQBZGAKWSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-bromo-3-methylhexanal with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4S)-3,4-dibromohexane
CID 98087028
3-ethyl-4-methylpentanal
CID 57153829
4-bromo-1-ethylsulfonyl-3-methylhexane
CID 63560704
(4S)-3-methyl-4-nitropentanal
CID 101090207
3,4-diethylhexanal
CID 141064811
(4S)-3,4,7-trimethyloct-6-enal
CID 89108155
3-sulfanylpentanal
CID 527447
2-(dimethylamino)-3-methyl-5-oxopentanoic acid
CID 175114199
3-bromo-4-methyldecane
CID 63560897
(4S)-4-amino-3-methoxy-5-methylheptanal
CID 167113955
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
potassium;hydride;3-methylbutanal
CID 173363476

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).