2-hydroxy(1,2,3-13C3)propanal

C3H6O2 — CID 169442815

IUPAC2-hydroxy(1,2,3-13C3)propanal
SMILES[13CH3][13CH](O)[13CH]=O
InChIInChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/i1+1,2+1,3+1
InChIKeyBSABBBMNWQWLLU-VMIGTVKRSA-N
MW77.06 g/mol
LogP-0.43
Rot. Bonds1

About 2-hydroxy(1,2,3-13C3)propanal

2-hydroxy(1,2,3-13C3)propanal (PubChem CID 169442815) has the molecular formula C3H6O2 and a molecular weight of 77.06 g/mol. Its IUPAC name is 2-hydroxy(1,2,3-13C3)propanal.

Molecular Properties

Compound Name2-hydroxy(1,2,3-13C3)propanal
PubChem CID169442815
Molecular FormulaC3H6O2
Molecular Weight77.06 g/mol
Exact Mass77.05
IUPAC Name2-hydroxy(1,2,3-13C3)propanal
SMILES[13CH3][13CH](O)[13CH]=O
InChIInChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/i1+1,2+1,3+1
InChIKeyBSABBBMNWQWLLU-VMIGTVKRSA-N
XLogP-0.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.06
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-hydroxy-2-methylhex-3-enal
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hydrogen peroxide;2-methylpropanal
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methane;3-methylbutan-2-ol;2-methylpropanal
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(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(Z)-4-hydroxypent-2-enal
CID 89185005
cobalt;tetramethylphosphanium
CID 175561525
2-methylpropanal;zirconium
CID 87321410
2-methylpropanal;titanium
CID 87093638
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy(1,2,3-13C3)propanal?
The IUPAC name of 2-hydroxy(1,2,3-13C3)propanal (CID 169442815) is 2-hydroxy(1,2,3-13C3)propanal.
What is the SMILES notation for 2-hydroxy(1,2,3-13C3)propanal?
The canonical SMILES for 2-hydroxy(1,2,3-13C3)propanal is [13CH3][13CH](O)[13CH]=O.
What is the InChIKey of 2-hydroxy(1,2,3-13C3)propanal?
The InChIKey is BSABBBMNWQWLLU-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/i1+1,2+1,3+1.
What are the key properties of 2-hydroxy(1,2,3-13C3)propanal?
2-hydroxy(1,2,3-13C3)propanal has a molecular weight of 77.06 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy(1,2,3-13C3)propanal is sourced from PubChem (CID 169442815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).