(4S)-1-deuterio-4,5-dihydroxypentan-1-one

C5H10O3 — CID 139729376

IUPAC(4S)-1-deuterio-4,5-dihydroxypentan-1-one
SMILES[2H]C(=O)CC[C@H](O)CO
InChIInChI=1S/C5H10O3/c6-3-1-2-5(8)4-7/h3,5,7-8H,1-2,4H2/t5-/m0/s1/i3D
InChIKeyLFRDGHVRPSURMV-MXAMZPNSSA-N
MW119.14 g/mol
LogP-0.68
Rot. Bonds4

About (4S)-1-deuterio-4,5-dihydroxypentan-1-one

(4S)-1-deuterio-4,5-dihydroxypentan-1-one (PubChem CID 139729376) has the molecular formula C5H10O3 and a molecular weight of 119.14 g/mol. Its IUPAC name is (4S)-1-deuterio-4,5-dihydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-deuterio-4,5-dihydroxypentan-1-one
PubChem CID139729376
Molecular FormulaC5H10O3
Molecular Weight119.14 g/mol
Exact Mass119.07
IUPAC Name(4S)-1-deuterio-4,5-dihydroxypentan-1-one
SMILES[2H]C(=O)CC[C@H](O)CO
InChIInChI=1S/C5H10O3/c6-3-1-2-5(8)4-7/h3,5,7-8H,1-2,4H2/t5-/m0/s1/i3D
InChIKeyLFRDGHVRPSURMV-MXAMZPNSSA-N
XLogP-0.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-deuterio-4,5-dihydroxypentan-1-one?
The IUPAC name of (4S)-1-deuterio-4,5-dihydroxypentan-1-one (CID 139729376) is (4S)-1-deuterio-4,5-dihydroxypentan-1-one.
What is the SMILES notation for (4S)-1-deuterio-4,5-dihydroxypentan-1-one?
The canonical SMILES for (4S)-1-deuterio-4,5-dihydroxypentan-1-one is [2H]C(=O)CC[C@H](O)CO.
What is the InChIKey of (4S)-1-deuterio-4,5-dihydroxypentan-1-one?
The InChIKey is LFRDGHVRPSURMV-MXAMZPNSSA-N. The full InChI is InChI=1S/C5H10O3/c6-3-1-2-5(8)4-7/h3,5,7-8H,1-2,4H2/t5-/m0/s1/i3D.
What are the key properties of (4S)-1-deuterio-4,5-dihydroxypentan-1-one?
(4S)-1-deuterio-4,5-dihydroxypentan-1-one has a molecular weight of 119.14 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-deuterio-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 139729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).