[(E)-but-2-enoyl] 3-oxobutanoate

C8H10O4 — CID 87605905

IUPAC[(E)-but-2-enoyl] 3-oxobutanoate
SMILESC/C=C/C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O4/c1-3-4-7(10)12-8(11)5-6(2)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyUAHHUOUYXWLLPE-ONEGZZNKSA-N
MW170.16 g/mol
LogP0.61
Rot. Bonds3

About [(E)-but-2-enoyl] 3-oxobutanoate

[(E)-but-2-enoyl] 3-oxobutanoate (PubChem CID 87605905) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(E)-but-2-enoyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-but-2-enoyl] 3-oxobutanoate
PubChem CID87605905
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(E)-but-2-enoyl] 3-oxobutanoate
SMILESC/C=C/C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O4/c1-3-4-7(10)12-8(11)5-6(2)9/h3-4H,5H2,1-2H3/b4-3+
InChIKeyUAHHUOUYXWLLPE-ONEGZZNKSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-oxobutanoyl 3-oxobutanoate
CID 18751461
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
(2-but-2-enoyloxy-2-oxoethyl)-trimethylazanium
CID 54042919
1-[(E)-but-2-enoyl]oxyprop-2-enyl 3-oxobutanoate
CID 87440627
(2-diazoacetyl) 3-oxobutanoate
CID 174688795
but-2-enoyl pentanoate
CID 57274282
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
but-2-enoyl 8-aminooctanoate
CID 174837236
dipropanoyl (Z)-but-2-enedioate
CID 88688365
methyl but-2-enoate;hydrochloride
CID 174681562
1-hydroxyethenyl (E)-but-2-enoate
CID 141389203
[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate
CID 88730831

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enoyl] 3-oxobutanoate?
The IUPAC name of [(E)-but-2-enoyl] 3-oxobutanoate (CID 87605905) is [(E)-but-2-enoyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-but-2-enoyl] 3-oxobutanoate?
The canonical SMILES for [(E)-but-2-enoyl] 3-oxobutanoate is C/C=C/C(=O)OC(=O)CC(C)=O.
What is the InChIKey of [(E)-but-2-enoyl] 3-oxobutanoate?
The InChIKey is UAHHUOUYXWLLPE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-4-7(10)12-8(11)5-6(2)9/h3-4H,5H2,1-2H3/b4-3+.
What are the key properties of [(E)-but-2-enoyl] 3-oxobutanoate?
[(E)-but-2-enoyl] 3-oxobutanoate has a molecular weight of 170.16 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enoyl] 3-oxobutanoate is sourced from PubChem (CID 87605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).