(2S,3S)-3-acetyl-2,3-dibromodecanoic acid

C12H20Br2O3 — CID 101474069

IUPAC(2S,3S)-3-acetyl-2,3-dibromodecanoic acid
SMILESCCCCCCC[C@](Br)(C(C)=O)[C@@H](Br)C(=O)O
InChIInChI=1S/C12H20Br2O3/c1-3-4-5-6-7-8-12(14,9(2)15)10(13)11(16)17/h10H,3-8H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyQMDKXANJIRVUFF-JQWIXIFHSA-N
MW372.10 g/mol
LogP3.92
Rot. Bonds9

About (2S,3S)-3-acetyl-2,3-dibromodecanoic acid

(2S,3S)-3-acetyl-2,3-dibromodecanoic acid (PubChem CID 101474069) has the molecular formula C12H20Br2O3 and a molecular weight of 372.10 g/mol. Its IUPAC name is (2S,3S)-3-acetyl-2,3-dibromodecanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-acetyl-2,3-dibromodecanoic acid
PubChem CID101474069
Molecular FormulaC12H20Br2O3
Molecular Weight372.10 g/mol
Exact Mass369.98
IUPAC Name(2S,3S)-3-acetyl-2,3-dibromodecanoic acid
SMILESCCCCCCC[C@](Br)(C(C)=O)[C@@H](Br)C(=O)O
InChIInChI=1S/C12H20Br2O3/c1-3-4-5-6-7-8-12(14,9(2)15)10(13)11(16)17/h10H,3-8H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
InChIKeyQMDKXANJIRVUFF-JQWIXIFHSA-N
XLogP3.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-acetyl-2,3-dibromodecanoic acid?
The IUPAC name of (2S,3S)-3-acetyl-2,3-dibromodecanoic acid (CID 101474069) is (2S,3S)-3-acetyl-2,3-dibromodecanoic acid.
What is the SMILES notation for (2S,3S)-3-acetyl-2,3-dibromodecanoic acid?
The canonical SMILES for (2S,3S)-3-acetyl-2,3-dibromodecanoic acid is CCCCCCC[C@](Br)(C(C)=O)[C@@H](Br)C(=O)O.
What is the InChIKey of (2S,3S)-3-acetyl-2,3-dibromodecanoic acid?
The InChIKey is QMDKXANJIRVUFF-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20Br2O3/c1-3-4-5-6-7-8-12(14,9(2)15)10(13)11(16)17/h10H,3-8H2,1-2H3,(H,16,17)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-3-acetyl-2,3-dibromodecanoic acid?
(2S,3S)-3-acetyl-2,3-dibromodecanoic acid has a molecular weight of 372.10 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-acetyl-2,3-dibromodecanoic acid is sourced from PubChem (CID 101474069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).