[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate

C12H14O5 — CID 173248940

IUPAC[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
SMILESC/C=C/C(=O)OCC=CC(=O)OC(=O)/C=C/C
InChIInChI=1S/C12H14O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-8H,9H2,1-2H3/b6-3+,7-4+,8-5?
InChIKeyALJXKKPHEQSANF-PAUSFFEXSA-N
MW238.24 g/mol
LogP1.31
Rot. Bonds5

About [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate

[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate (PubChem CID 173248940) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate.

Molecular Properties

Compound Name[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
PubChem CID173248940
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
SMILESC/C=C/C(=O)OCC=CC(=O)OC(=O)/C=C/C
InChIInChI=1S/C12H14O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-8H,9H2,1-2H3/b6-3+,7-4+,8-5?
InChIKeyALJXKKPHEQSANF-PAUSFFEXSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
ethyl (E)-but-2-enoate;methanamine
CID 88817268
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203
ethyl (Z)-pent-2-enoate
CID 11332473
but-2-enyl 3-methylbut-2-enoate
CID 57303003

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate?
The IUPAC name of [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate (CID 173248940) is [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate.
What is the SMILES notation for [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate?
The canonical SMILES for [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate is C/C=C/C(=O)OCC=CC(=O)OC(=O)/C=C/C.
What is the InChIKey of [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate?
The InChIKey is ALJXKKPHEQSANF-PAUSFFEXSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-6-10(13)16-9-5-8-12(15)17-11(14)7-4-2/h3-8H,9H2,1-2H3/b6-3+,7-4+,8-5?.
What are the key properties of [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate?
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate is sourced from PubChem (CID 173248940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).