[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate

C12H18O4 — CID 5385370

IUPAC[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)COC(=O)/C=C/C
InChIInChI=1S/C12H18O4/c1-4-6-11(13)15-8-10(3)9-16-12(14)7-5-2/h4-7,10H,8-9H2,1-3H3/b6-4-,7-5+
InChIKeyGHOJFEBWBWUGGN-XGXWUAJZSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds6

About [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate

[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate (PubChem CID 5385370) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate
PubChem CID5385370
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(C)COC(=O)/C=C/C
InChIInChI=1S/C12H18O4/c1-4-6-11(13)15-8-10(3)9-16-12(14)7-5-2/h4-7,10H,8-9H2,1-3H3/b6-4-,7-5+
InChIKeyGHOJFEBWBWUGGN-XGXWUAJZSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate?
The IUPAC name of [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate (CID 5385370) is [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate.
What is the SMILES notation for [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate?
The canonical SMILES for [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate is C/C=C\C(=O)OCC(C)COC(=O)/C=C/C.
What is the InChIKey of [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate?
The InChIKey is GHOJFEBWBWUGGN-XGXWUAJZSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-11(13)15-8-10(3)9-16-12(14)7-5-2/h4-7,10H,8-9H2,1-3H3/b6-4-,7-5+.
What are the key properties of [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate?
[3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-but-2-enoyl]oxy-2-methylpropyl] (Z)-but-2-enoate is sourced from PubChem (CID 5385370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).