2,3,4-trideuterio-4-hydroxyhex-2-enal

C6H10O2 — CID 134686932

IUPAC2,3,4-trideuterio-4-hydroxyhex-2-enal
SMILES[2H]C(C=O)=C([2H])C([2H])(O)CC
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/i3D,4D,6D
InChIKeyJYTUBIHWMKQZRB-VSWDYIGLSA-N
MW117.16 g/mol
LogP0.51
Rot. Bonds3

About 2,3,4-trideuterio-4-hydroxyhex-2-enal

2,3,4-trideuterio-4-hydroxyhex-2-enal (PubChem CID 134686932) has the molecular formula C6H10O2 and a molecular weight of 117.16 g/mol. Its IUPAC name is 2,3,4-trideuterio-4-hydroxyhex-2-enal.

Molecular Properties

Compound Name2,3,4-trideuterio-4-hydroxyhex-2-enal
PubChem CID134686932
Molecular FormulaC6H10O2
Molecular Weight117.16 g/mol
Exact Mass117.09
IUPAC Name2,3,4-trideuterio-4-hydroxyhex-2-enal
SMILES[2H]C(C=O)=C([2H])C([2H])(O)CC
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/i3D,4D,6D
InChIKeyJYTUBIHWMKQZRB-VSWDYIGLSA-N
XLogP0.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trideuterio-4-hydroxyhex-2-enal?
The IUPAC name of 2,3,4-trideuterio-4-hydroxyhex-2-enal (CID 134686932) is 2,3,4-trideuterio-4-hydroxyhex-2-enal.
What is the SMILES notation for 2,3,4-trideuterio-4-hydroxyhex-2-enal?
The canonical SMILES for 2,3,4-trideuterio-4-hydroxyhex-2-enal is [2H]C(C=O)=C([2H])C([2H])(O)CC.
What is the InChIKey of 2,3,4-trideuterio-4-hydroxyhex-2-enal?
The InChIKey is JYTUBIHWMKQZRB-VSWDYIGLSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/i3D,4D,6D.
What are the key properties of 2,3,4-trideuterio-4-hydroxyhex-2-enal?
2,3,4-trideuterio-4-hydroxyhex-2-enal has a molecular weight of 117.16 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trideuterio-4-hydroxyhex-2-enal is sourced from PubChem (CID 134686932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).