diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate

C12H18O5 — CID 10466903

IUPACdiethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate
SMILESC#CCC(C(=O)OCC)[C@H](O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h1,9-10,13H,5-8H2,2-3H3/t9?,10-/m1/s1
InChIKeyGAIJLSKEAOVOBF-QVDQXJPCSA-N
MW242.27 g/mol
LogP0.50
Rot. Bonds7

About diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate

diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate (PubChem CID 10466903) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate
PubChem CID10466903
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate
SMILESC#CCC(C(=O)OCC)[C@H](O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h1,9-10,13H,5-8H2,2-3H3/t9?,10-/m1/s1
InChIKeyGAIJLSKEAOVOBF-QVDQXJPCSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (5R)-5-hydroxyoct-7-ynoate
CID 101251677
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 3-[methyl(trimethylsilyl)amino]hex-5-ynoate
CID 87249261
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
ethyl 4-amino-3-hydroxy-5-methylhexanoate
CID 11424041

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate?
The IUPAC name of diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate (CID 10466903) is diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate.
What is the SMILES notation for diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate?
The canonical SMILES for diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate is C#CCC(C(=O)OCC)[C@H](O)CC(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate?
The InChIKey is GAIJLSKEAOVOBF-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h1,9-10,13H,5-8H2,2-3H3/t9?,10-/m1/s1.
What are the key properties of diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate?
diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate is sourced from PubChem (CID 10466903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).