2-deuterio-3-hydroxybutanal

C4H8O2 — CID 175692104

IUPAC2-deuterio-3-hydroxybutanal
SMILES[2H]C(C=O)C(C)O
InChIInChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/i2D
InChIKeyHSJKGGMUJITCBW-VMNATFBRSA-N
MW89.11 g/mol
LogP-0.04
Rot. Bonds2

About 2-deuterio-3-hydroxybutanal

2-deuterio-3-hydroxybutanal (PubChem CID 175692104) has the molecular formula C4H8O2 and a molecular weight of 89.11 g/mol. Its IUPAC name is 2-deuterio-3-hydroxybutanal.

Molecular Properties

Compound Name2-deuterio-3-hydroxybutanal
PubChem CID175692104
Molecular FormulaC4H8O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Name2-deuterio-3-hydroxybutanal
SMILES[2H]C(C=O)C(C)O
InChIInChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/i2D
InChIKeyHSJKGGMUJITCBW-VMNATFBRSA-N
XLogP-0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.11
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3-hydroxybutanal?
The IUPAC name of 2-deuterio-3-hydroxybutanal (CID 175692104) is 2-deuterio-3-hydroxybutanal.
What is the SMILES notation for 2-deuterio-3-hydroxybutanal?
The canonical SMILES for 2-deuterio-3-hydroxybutanal is [2H]C(C=O)C(C)O.
What is the InChIKey of 2-deuterio-3-hydroxybutanal?
The InChIKey is HSJKGGMUJITCBW-VMNATFBRSA-N. The full InChI is InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/i2D.
What are the key properties of 2-deuterio-3-hydroxybutanal?
2-deuterio-3-hydroxybutanal has a molecular weight of 89.11 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3-hydroxybutanal is sourced from PubChem (CID 175692104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).