[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate

C13H20O5 — CID 102196785

IUPAC[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC(O)COC(=O)/C(C)=C/C
InChIInChI=1S/C13H20O5/c1-5-9(3)12(15)17-7-11(14)8-18-13(16)10(4)6-2/h5-6,11,14H,7-8H2,1-4H3/b9-5+,10-6+
InChIKeyJTFXJLHJWPHOLY-NXZHAISVSA-N
MW256.30 g/mol
LogP1.37
Rot. Bonds6

About [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate

[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate (PubChem CID 102196785) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate
PubChem CID102196785
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC(O)COC(=O)/C(C)=C/C
InChIInChI=1S/C13H20O5/c1-5-9(3)12(15)17-7-11(14)8-18-13(16)10(4)6-2/h5-6,11,14H,7-8H2,1-4H3/b9-5+,10-6+
InChIKeyJTFXJLHJWPHOLY-NXZHAISVSA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate (CID 102196785) is [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC(O)COC(=O)/C(C)=C/C.
What is the InChIKey of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate?
The InChIKey is JTFXJLHJWPHOLY-NXZHAISVSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-9(3)12(15)17-7-11(14)8-18-13(16)10(4)6-2/h5-6,11,14H,7-8H2,1-4H3/b9-5+,10-6+.
What are the key properties of [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate?
[2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxypropyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102196785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).