diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate

C11H18O5 — CID 12567690

IUPACdiethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9+/m1/s1
InChIKeyFZCZIRKXGPPAGI-BDAKNGLRSA-N
MW230.26 g/mol
LogP0.67
Rot. Bonds7

About diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (PubChem CID 12567690) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
PubChem CID12567690
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9+/m1/s1
InChIKeyFZCZIRKXGPPAGI-BDAKNGLRSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The IUPAC name of diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (CID 12567690) is diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The canonical SMILES for diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate is C=CC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The InChIKey is FZCZIRKXGPPAGI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7-8(10(13)15-5-2)9(12)11(14)16-6-3/h4,8-9,12H,1,5-7H2,2-3H3/t8-,9+/m1/s1.
What are the key properties of diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 12567690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).