[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate

C16H22O6 — CID 101312278

IUPAC[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(COC(=O)/C=C\C)COC(=O)/C=C\C
InChIInChI=1S/C16H22O6/c1-4-7-14(17)20-10-13(11-21-15(18)8-5-2)12-22-16(19)9-6-3/h4-9,13H,10-12H2,1-3H3/b7-4-,8-5-,9-6-
InChIKeyQKOJXTAAXSDQGL-PXLQOLDUSA-N
MW310.35 g/mol
LogP1.96
Rot. Bonds9

About [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate (PubChem CID 101312278) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
PubChem CID101312278
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(COC(=O)/C=C\C)COC(=O)/C=C\C
InChIInChI=1S/C16H22O6/c1-4-7-14(17)20-10-13(11-21-15(18)8-5-2)12-22-16(19)9-6-3/h4-9,13H,10-12H2,1-3H3/b7-4-,8-5-,9-6-
InChIKeyQKOJXTAAXSDQGL-PXLQOLDUSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
[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)-triethylazanium
CID 141239684
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
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-[3-(3-but-2-enoyloxy-2-hydroxypropoxy)-2,2-bis[(3-but-2-enoyloxy-2-hydroxypropoxy)methyl]propoxy]-2-hydroxypropyl] but-2-enoate
CID 141469566

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate?
The IUPAC name of [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate (CID 101312278) is [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate.
What is the SMILES notation for [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate?
The canonical SMILES for [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate is C/C=C\C(=O)OCC(COC(=O)/C=C\C)COC(=O)/C=C\C.
What is the InChIKey of [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate?
The InChIKey is QKOJXTAAXSDQGL-PXLQOLDUSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-7-14(17)20-10-13(11-21-15(18)8-5-2)12-22-16(19)9-6-3/h4-9,13H,10-12H2,1-3H3/b7-4-,8-5-,9-6-.
What are the key properties of [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate?
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate is sourced from PubChem (CID 101312278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).