buta-2,3-dienoic acid;ethene;prop-2-enoic acid

C9H12O4 — CID 88755428

IUPACbuta-2,3-dienoic acid;ethene;prop-2-enoic acid
SMILESC=C.C=C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C4H4O2.C3H4O2.C2H4/c1-2-3-4(5)6;1-2-3(4)5;1-2/h3H,1H2,(H,5,6);2H,1H2,(H,4,5);1-2H2
InChIKeyDABMLCVCDYBODN-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.47
Rot. Bonds2

About buta-2,3-dienoic acid;ethene;prop-2-enoic acid

buta-2,3-dienoic acid;ethene;prop-2-enoic acid (PubChem CID 88755428) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is buta-2,3-dienoic acid;ethene;prop-2-enoic acid.

Molecular Properties

Compound Namebuta-2,3-dienoic acid;ethene;prop-2-enoic acid
PubChem CID88755428
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namebuta-2,3-dienoic acid;ethene;prop-2-enoic acid
SMILESC=C.C=C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C4H4O2.C3H4O2.C2H4/c1-2-3-4(5)6;1-2-3(4)5;1-2/h3H,1H2,(H,5,6);2H,1H2,(H,4,5);1-2H2
InChIKeyDABMLCVCDYBODN-UHFFFAOYSA-N
XLogP1.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;buta-2,3-dienoic acid;hydride
CID 176540162
propa-1,2-diene;prop-2-enoic acid
CID 87528700
ethene;prop-2-enoic acid;hydrate
CID 174424399
carbon dioxide;prop-2-enoic acid
CID 91485631
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
prop-2-enoic acid;hydrochloride
CID 22354205
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienoic acid;ethene;prop-2-enoic acid?
The IUPAC name of buta-2,3-dienoic acid;ethene;prop-2-enoic acid (CID 88755428) is buta-2,3-dienoic acid;ethene;prop-2-enoic acid.
What is the SMILES notation for buta-2,3-dienoic acid;ethene;prop-2-enoic acid?
The canonical SMILES for buta-2,3-dienoic acid;ethene;prop-2-enoic acid is C=C.C=C=CC(=O)O.C=CC(=O)O.
What is the InChIKey of buta-2,3-dienoic acid;ethene;prop-2-enoic acid?
The InChIKey is DABMLCVCDYBODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.C3H4O2.C2H4/c1-2-3-4(5)6;1-2-3(4)5;1-2/h3H,1H2,(H,5,6);2H,1H2,(H,4,5);1-2H2.
What are the key properties of buta-2,3-dienoic acid;ethene;prop-2-enoic acid?
buta-2,3-dienoic acid;ethene;prop-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienoic acid;ethene;prop-2-enoic acid is sourced from PubChem (CID 88755428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).