dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate

C10H16O5 — CID 23520165

IUPACdimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate
SMILESC/C=C/C[C@@H](C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C10H16O5/c1-4-5-6-7(9(12)14-2)8(11)10(13)15-3/h4-5,7-8,11H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyVCGONIJUSRGQAI-VWFQECGMSA-N
MW216.23 g/mol
LogP0.28
Rot. Bonds5

About dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate

dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate (PubChem CID 23520165) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate
PubChem CID23520165
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate
SMILESC/C=C/C[C@@H](C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C10H16O5/c1-4-5-6-7(9(12)14-2)8(11)10(13)15-3/h4-5,7-8,11H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyVCGONIJUSRGQAI-VWFQECGMSA-N
XLogP0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.28
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 dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate (CID 23520165) is dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate is C/C=C/C[C@@H](C(=O)OC)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate?
The InChIKey is VCGONIJUSRGQAI-VWFQECGMSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-6-7(9(12)14-2)8(11)10(13)15-3/h4-5,7-8,11H,6H2,1-3H3/b5-4+/t7-,8+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate?
dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-[(E)-but-2-enyl]-3-hydroxybutanedioate is sourced from PubChem (CID 23520165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).