(2R)-2-bromo-9,10-ditritiohexadecanoic acid

C16H31BrO2 — CID 165357798

IUPAC(2R)-2-bromo-9,10-ditritiohexadecanoic acid
SMILES[3H]C(CCCCCC)C([3H])CCCCCC[C@@H](Br)C(=O)O
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1/i7T,8T/t7?,8?,15-
InChIKeyDPRAYRYQQAXQPE-RIYHPIOWSA-N
MW339.34 g/mol
LogP5.93
Rot. Bonds14

About (2R)-2-bromo-9,10-ditritiohexadecanoic acid

(2R)-2-bromo-9,10-ditritiohexadecanoic acid (PubChem CID 165357798) has the molecular formula C16H31BrO2 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2R)-2-bromo-9,10-ditritiohexadecanoic acid.

Molecular Properties

Compound Name(2R)-2-bromo-9,10-ditritiohexadecanoic acid
PubChem CID165357798
Molecular FormulaC16H31BrO2
Molecular Weight339.34 g/mol
Exact Mass338.17
IUPAC Name(2R)-2-bromo-9,10-ditritiohexadecanoic acid
SMILES[3H]C(CCCCCC)C([3H])CCCCCC[C@@H](Br)C(=O)O
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1/i7T,8T/t7?,8?,15-
InChIKeyDPRAYRYQQAXQPE-RIYHPIOWSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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CID 141388302
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CID 98062248
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CID 87909572
2-bromohexanoic acid;ethane
CID 88646283
6,8-dibromotridecan-7-one
CID 87601388
2-bromododecanoate
CID 18519641
(2S)-2-bromohexadecanoyl chloride
CID 129383045
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2,3-dibromonon-1-ene-1,1-diol
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methyl (2S)-2-bromotetradecanoate
CID 95858647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-9,10-ditritiohexadecanoic acid?
The IUPAC name of (2R)-2-bromo-9,10-ditritiohexadecanoic acid (CID 165357798) is (2R)-2-bromo-9,10-ditritiohexadecanoic acid.
What is the SMILES notation for (2R)-2-bromo-9,10-ditritiohexadecanoic acid?
The canonical SMILES for (2R)-2-bromo-9,10-ditritiohexadecanoic acid is [3H]C(CCCCCC)C([3H])CCCCCC[C@@H](Br)C(=O)O.
What is the InChIKey of (2R)-2-bromo-9,10-ditritiohexadecanoic acid?
The InChIKey is DPRAYRYQQAXQPE-RIYHPIOWSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1/i7T,8T/t7?,8?,15-.
What are the key properties of (2R)-2-bromo-9,10-ditritiohexadecanoic acid?
(2R)-2-bromo-9,10-ditritiohexadecanoic acid has a molecular weight of 339.34 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-9,10-ditritiohexadecanoic acid is sourced from PubChem (CID 165357798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).