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

C11H14O4 — CID 5354387

IUPAC1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate
SMILESC=CC(OC(=O)/C=C/C)OC(=O)/C=C/C
InChIInChI=1S/C11H14O4/c1-4-7-9(12)14-11(6-3)15-10(13)8-5-2/h4-8,11H,3H2,1-2H3/b7-4+,8-5+
InChIKeyKVUPDWMFCGXHBN-NSLJXJERSA-N
MW210.23 g/mol
LogP1.74
Rot. Bonds5

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

1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate (PubChem CID 5354387) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate
PubChem CID5354387
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate
SMILESC=CC(OC(=O)/C=C/C)OC(=O)/C=C/C
InChIInChI=1S/C11H14O4/c1-4-7-9(12)14-11(6-3)15-10(13)8-5-2/h4-8,11H,3H2,1-2H3/b7-4+,8-5+
InChIKeyKVUPDWMFCGXHBN-NSLJXJERSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.74
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 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate?
The IUPAC name of 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate (CID 5354387) is 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate.
What is the SMILES notation for 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate?
The canonical SMILES for 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate is C=CC(OC(=O)/C=C/C)OC(=O)/C=C/C.
What is the InChIKey of 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate?
The InChIKey is KVUPDWMFCGXHBN-NSLJXJERSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-7-9(12)14-11(6-3)15-10(13)8-5-2/h4-8,11H,3H2,1-2H3/b7-4+,8-5+.
What are the key properties of 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate?
1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]oxyprop-2-enyl (E)-but-2-enoate is sourced from PubChem (CID 5354387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).