diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate

C13H20O6 — CID 10880239

IUPACdiethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-8-10(12(15)17-6-2)11(19-9(4)14)13(16)18-7-3/h5,10-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1
InChIKeyLJFITZKEFPCJAI-GHMZBOCLSA-N
MW272.30 g/mol
LogP1.24
Rot. Bonds8

About diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate

diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate (PubChem CID 10880239) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate
PubChem CID10880239
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namediethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-8-10(12(15)17-6-2)11(19-9(4)14)13(16)18-7-3/h5,10-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1
InChIKeyLJFITZKEFPCJAI-GHMZBOCLSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
(4S)-4-[(1R)-1-carboxy-but-3-enyl]-2,2-dimethyl-1,3-dioxolan-5-one
CID 59875758
dimethyl (2S,3R)-2-prop-2-enoxy-3-prop-2-enylbutanedioate
CID 11528852
diethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 11782898
diethyl (2R,3R)-2-prop-2-enyl-3-trimethylsilyloxybutanedioate
CID 14934286
dipropan-2-yl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylbutanedioate
CID 101691901
Diethyl 2-allyl-3-oxosuccinate
CID 3346377
dimethyl (2R,3S)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11816513
diethyl (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
CID 13739035
Bis(2-methoxyethyl) 2-prop-2-enylbutanedioate
CID 20487093

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate?
The IUPAC name of diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate (CID 10880239) is diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate is C=CC[C@@H](C(=O)OCC)[C@@H](OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate?
The InChIKey is LJFITZKEFPCJAI-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-8-10(12(15)17-6-2)11(19-9(4)14)13(16)18-7-3/h5,10-11H,1,6-8H2,2-4H3/t10-,11-/m1/s1.
What are the key properties of diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate?
diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-acetyloxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 10880239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).