[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate

C12H16O4 — CID 6433527

IUPAC[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(/C=C/C)OC(=O)/C=C/C
InChIInChI=1S/C12H16O4/c1-4-7-10(13)15-12(9-6-3)16-11(14)8-5-2/h4-9,12H,1-3H3/b7-4+,8-5+,9-6+
InChIKeyBADIPRCUJPQNIE-OTWDQPKHSA-N
MW224.26 g/mol
LogP2.13
Rot. Bonds5

About [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate

[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate (PubChem CID 6433527) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate
PubChem CID6433527
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(/C=C/C)OC(=O)/C=C/C
InChIInChI=1S/C12H16O4/c1-4-7-10(13)15-12(9-6-3)16-11(14)8-5-2/h4-9,12H,1-3H3/b7-4+,8-5+,9-6+
InChIKeyBADIPRCUJPQNIE-OTWDQPKHSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate?
The IUPAC name of [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate (CID 6433527) is [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate.
What is the SMILES notation for [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate?
The canonical SMILES for [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate is C/C=C/C(=O)OC(/C=C/C)OC(=O)/C=C/C.
What is the InChIKey of [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate?
The InChIKey is BADIPRCUJPQNIE-OTWDQPKHSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-7-10(13)15-12(9-6-3)16-11(14)8-5-2/h4-9,12H,1-3H3/b7-4+,8-5+,9-6+.
What are the key properties of [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate?
[(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(E)-but-2-enoyl]oxybut-2-enyl] (E)-but-2-enoate is sourced from PubChem (CID 6433527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).