2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate

C13H18O4 — CID 59047487

IUPAC2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
SMILESC=CC(COC(=O)/C=C/C)COC(=O)/C=C/C
InChIInChI=1S/C13H18O4/c1-4-7-12(14)16-9-11(6-3)10-17-13(15)8-5-2/h4-8,11H,3,9-10H2,1-2H3/b7-4+,8-5+
InChIKeyQTCIVWYFTVVQKK-NSLJXJERSA-N
MW238.28 g/mol
LogP2.03
Rot. Bonds7

About 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate

2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate (PubChem CID 59047487) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
PubChem CID59047487
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
SMILESC=CC(COC(=O)/C=C/C)COC(=O)/C=C/C
InChIInChI=1S/C13H18O4/c1-4-7-12(14)16-9-11(6-3)10-17-13(15)8-5-2/h4-8,11H,3,9-10H2,1-2H3/b7-4+,8-5+
InChIKeyQTCIVWYFTVVQKK-NSLJXJERSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
3-methylbutyl (Z)-but-2-enoate
CID 93481892
[3-[(3-but-2-enoyloxy-2-hydroxypropyl)-propan-2-ylamino]-2-hydroxypropyl] but-2-enoate
CID 141067910
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
CID 118610239
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium iodide
CID 141251217

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate?
The IUPAC name of 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate (CID 59047487) is 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate?
The canonical SMILES for 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate is C=CC(COC(=O)/C=C/C)COC(=O)/C=C/C.
What is the InChIKey of 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate?
The InChIKey is QTCIVWYFTVVQKK-NSLJXJERSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-7-12(14)16-9-11(6-3)10-17-13(15)8-5-2/h4-8,11H,3,9-10H2,1-2H3/b7-4+,8-5+.
What are the key properties of 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate?
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate is sourced from PubChem (CID 59047487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).