but-2-enoyl but-2-enoate

C8H10O3 — CID 12189

IUPACbut-2-enoyl but-2-enoate
SMILESCC=CC(=O)OC(=O)C=CC
InChIInChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3
InChIKeyVJDDQSBNUHLBTD-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.21
Rot. Bonds2

About but-2-enoyl but-2-enoate

but-2-enoyl but-2-enoate (PubChem CID 12189) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is but-2-enoyl but-2-enoate.

Molecular Properties

Compound Namebut-2-enoyl but-2-enoate
PubChem CID12189
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namebut-2-enoyl but-2-enoate
SMILESCC=CC(=O)OC(=O)C=CC
InChIInChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3
InChIKeyVJDDQSBNUHLBTD-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of but-2-enoyl but-2-enoate?
The IUPAC name of but-2-enoyl but-2-enoate (CID 12189) is but-2-enoyl but-2-enoate.
What is the SMILES notation for but-2-enoyl but-2-enoate?
The canonical SMILES for but-2-enoyl but-2-enoate is CC=CC(=O)OC(=O)C=CC.
What is the InChIKey of but-2-enoyl but-2-enoate?
The InChIKey is VJDDQSBNUHLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3.
What are the key properties of but-2-enoyl but-2-enoate?
but-2-enoyl but-2-enoate has a molecular weight of 154.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl but-2-enoate is sourced from PubChem (CID 12189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).