methyl 2-(2-deuterioethyl)-5-oxopentanoate

C8H14O3 — CID 58697694

IUPACmethyl 2-(2-deuterioethyl)-5-oxopentanoate
SMILES[2H]CCC(CCC=O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-7(5-4-6-9)8(10)11-2/h6-7H,3-5H2,1-2H3/i1D
InChIKeyHOBLSTAJUJDTNI-MICDWDOJSA-N
MW159.20 g/mol
LogP1.16
Rot. Bonds6

About methyl 2-(2-deuterioethyl)-5-oxopentanoate

methyl 2-(2-deuterioethyl)-5-oxopentanoate (PubChem CID 58697694) has the molecular formula C8H14O3 and a molecular weight of 159.20 g/mol. Its IUPAC name is methyl 2-(2-deuterioethyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(2-deuterioethyl)-5-oxopentanoate
PubChem CID58697694
Molecular FormulaC8H14O3
Molecular Weight159.20 g/mol
Exact Mass159.10
IUPAC Namemethyl 2-(2-deuterioethyl)-5-oxopentanoate
SMILES[2H]CCC(CCC=O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-3-7(5-4-6-9)8(10)11-2/h6-7H,3-5H2,1-2H3/i1D
InChIKeyHOBLSTAJUJDTNI-MICDWDOJSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-deuterioethyl)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-ethyl-5-oxopentanoate
CID 10997312
2-ethyl-N-methyl-5-oxopentanamide
CID 145371597
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
N-methyl-2-(3-oxopropyl)pent-4-enamide
CID 142360160
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
5-methoxycarbonylheptanoic acid
CID 174416227
methyl 2-(4-fluorophenyl)-5-oxopentanoate
CID 87327496
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
ethyl 2-methyl-5-oxopentanoate
CID 57121376

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-deuterioethyl)-5-oxopentanoate?
The IUPAC name of methyl 2-(2-deuterioethyl)-5-oxopentanoate (CID 58697694) is methyl 2-(2-deuterioethyl)-5-oxopentanoate.
What is the SMILES notation for methyl 2-(2-deuterioethyl)-5-oxopentanoate?
The canonical SMILES for methyl 2-(2-deuterioethyl)-5-oxopentanoate is [2H]CCC(CCC=O)C(=O)OC.
What is the InChIKey of methyl 2-(2-deuterioethyl)-5-oxopentanoate?
The InChIKey is HOBLSTAJUJDTNI-MICDWDOJSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(5-4-6-9)8(10)11-2/h6-7H,3-5H2,1-2H3/i1D.
What are the key properties of methyl 2-(2-deuterioethyl)-5-oxopentanoate?
methyl 2-(2-deuterioethyl)-5-oxopentanoate has a molecular weight of 159.20 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-deuterioethyl)-5-oxopentanoate is sourced from PubChem (CID 58697694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).