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

C11H18O6 — CID 10562351

IUPACdiethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
SMILESC=CCO[C@@H](C(=O)OCC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H18O6/c1-4-7-17-9(11(14)16-6-3)8(12)10(13)15-5-2/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyNNYYVCPSWXIHFO-RKDXNWHRSA-N
MW246.26 g/mol
LogP0.04
Rot. Bonds8

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

diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate (PubChem CID 10562351) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
PubChem CID10562351
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate
SMILESC=CCO[C@@H](C(=O)OCC)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H18O6/c1-4-7-17-9(11(14)16-6-3)8(12)10(13)15-5-2/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyNNYYVCPSWXIHFO-RKDXNWHRSA-N
XLogP0.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate?
The IUPAC name of diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate (CID 10562351) is diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate is C=CCO[C@@H](C(=O)OCC)[C@@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate?
The InChIKey is NNYYVCPSWXIHFO-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-7-17-9(11(14)16-6-3)8(12)10(13)15-5-2/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate?
diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-hydroxy-3-prop-2-enoxybutanedioate is sourced from PubChem (CID 10562351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).