butanedioic acid;ethyl prop-2-enoate

C9H14O6 — CID 87191890

IUPACbutanedioic acid;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O2.C4H6O4/c1-3-5(6)7-4-2;5-3(6)1-2-4(7)8/h3H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyICYKOYDTQVUPFB-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.67
Rot. Bonds5

About butanedioic acid;ethyl prop-2-enoate

butanedioic acid;ethyl prop-2-enoate (PubChem CID 87191890) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is butanedioic acid;ethyl prop-2-enoate.

Molecular Properties

Compound Namebutanedioic acid;ethyl prop-2-enoate
PubChem CID87191890
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namebutanedioic acid;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/C5H8O2.C4H6O4/c1-3-5(6)7-4-2;5-3(6)1-2-4(7)8/h3H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyICYKOYDTQVUPFB-UHFFFAOYSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;ethyl prop-2-enoate?
The IUPAC name of butanedioic acid;ethyl prop-2-enoate (CID 87191890) is butanedioic acid;ethyl prop-2-enoate.
What is the SMILES notation for butanedioic acid;ethyl prop-2-enoate?
The canonical SMILES for butanedioic acid;ethyl prop-2-enoate is C=CC(=O)OCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;ethyl prop-2-enoate?
The InChIKey is ICYKOYDTQVUPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O4/c1-3-5(6)7-4-2;5-3(6)1-2-4(7)8/h3H,1,4H2,2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;ethyl prop-2-enoate?
butanedioic acid;ethyl prop-2-enoate has a molecular weight of 218.20 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;ethyl prop-2-enoate is sourced from PubChem (CID 87191890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).