(E)-but-2-enal;methyl prop-2-enoate

C8H12O3 — CID 175331415

IUPAC(E)-but-2-enal;methyl prop-2-enoate
SMILESC/C=C/C=O.C=CC(=O)OC
InChIInChI=1S/C4H6O2.C4H6O/c1-3-4(5)6-2;1-2-3-4-5/h3H,1H2,2H3;2-4H,1H3/b;3-2+
InChIKeyQZEFYNNYDRLCRJ-ZPYUXNTASA-N
MW156.18 g/mol
LogP1.11
Rot. Bonds2

About (E)-but-2-enal;methyl prop-2-enoate

(E)-but-2-enal;methyl prop-2-enoate (PubChem CID 175331415) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (E)-but-2-enal;methyl prop-2-enoate.

Molecular Properties

Compound Name(E)-but-2-enal;methyl prop-2-enoate
PubChem CID175331415
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(E)-but-2-enal;methyl prop-2-enoate
SMILESC/C=C/C=O.C=CC(=O)OC
InChIInChI=1S/C4H6O2.C4H6O/c1-3-4(5)6-2;1-2-3-4-5/h3H,1H2,2H3;2-4H,1H3/b;3-2+
InChIKeyQZEFYNNYDRLCRJ-ZPYUXNTASA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexa-2,4-diene-3,4-diol;methyl prop-2-enoate
CID 174514535
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
bis(methyl prop-2-enoate);propane
CID 160610529
dimethyltin;methyl prop-2-enoate
CID 174578648
but-2-en-1-ol;methyl prop-2-enoate
CID 174878800
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
chloroform;methyl prop-2-enoate
CID 123529405
methyl prop-2-enoate;sulfuric acid
CID 174506127
diiodolead;methyl prop-2-enoate
CID 175762695
methyl prop-2-enoate;phosphoric acid
CID 174689976

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enal;methyl prop-2-enoate?
The IUPAC name of (E)-but-2-enal;methyl prop-2-enoate (CID 175331415) is (E)-but-2-enal;methyl prop-2-enoate.
What is the SMILES notation for (E)-but-2-enal;methyl prop-2-enoate?
The canonical SMILES for (E)-but-2-enal;methyl prop-2-enoate is C/C=C/C=O.C=CC(=O)OC.
What is the InChIKey of (E)-but-2-enal;methyl prop-2-enoate?
The InChIKey is QZEFYNNYDRLCRJ-ZPYUXNTASA-N. The full InChI is InChI=1S/C4H6O2.C4H6O/c1-3-4(5)6-2;1-2-3-4-5/h3H,1H2,2H3;2-4H,1H3/b;3-2+.
What are the key properties of (E)-but-2-enal;methyl prop-2-enoate?
(E)-but-2-enal;methyl prop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enal;methyl prop-2-enoate is sourced from PubChem (CID 175331415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).