2-(oxomethylidene)but-3-enal

C5H4O2 — CID 173190993

IUPAC2-(oxomethylidene)but-3-enal
SMILESC=CC(=C=O)C=O
InChIInChI=1S/C5H4O2/c1-2-5(3-6)4-7/h2-3H,1H2
InChIKeyFONBDICXAVSXIA-UHFFFAOYSA-N
MW96.08 g/mol
LogP0.13
Rot. Bonds2

About 2-(oxomethylidene)but-3-enal

2-(oxomethylidene)but-3-enal (PubChem CID 173190993) has the molecular formula C5H4O2 and a molecular weight of 96.08 g/mol. Its IUPAC name is 2-(oxomethylidene)but-3-enal.

Molecular Properties

Compound Name2-(oxomethylidene)but-3-enal
PubChem CID173190993
Molecular FormulaC5H4O2
Molecular Weight96.08 g/mol
Exact Mass96.02
IUPAC Name2-(oxomethylidene)but-3-enal
SMILESC=CC(=C=O)C=O
InChIInChI=1S/C5H4O2/c1-2-5(3-6)4-7/h2-3H,1H2
InChIKeyFONBDICXAVSXIA-UHFFFAOYSA-N
XLogP0.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.08
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(oxomethylidene)penta-1,4-diene-1,5-dione;tris(prop-2-enoic acid)
CID 161324084
2-(2-oxoethenylidene)propanedial
CID 123503923
carbon dioxide;prop-2-enoic acid
CID 91485631
methane;penta-1,4-dien-3-one
CID 174748125
acetaldehyde;carbon dioxide;prop-1-ene
CID 88717372
2-(fluoromethoxy)buta-1,3-dien-1-one
CID 90973971
propa-1,2-diene;prop-2-enoic acid
CID 87528700
penta-1,4-dien-3-one;urea
CID 88518142
formic acid;bis(prop-2-enoic acid)
CID 88502966
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
2-chloro-3-oxopent-4-enal
CID 173426703
2-bromopenta-1,4-dien-1-one
CID 87133160

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)but-3-enal?
The IUPAC name of 2-(oxomethylidene)but-3-enal (CID 173190993) is 2-(oxomethylidene)but-3-enal.
What is the SMILES notation for 2-(oxomethylidene)but-3-enal?
The canonical SMILES for 2-(oxomethylidene)but-3-enal is C=CC(=C=O)C=O.
What is the InChIKey of 2-(oxomethylidene)but-3-enal?
The InChIKey is FONBDICXAVSXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2/c1-2-5(3-6)4-7/h2-3H,1H2.
What are the key properties of 2-(oxomethylidene)but-3-enal?
2-(oxomethylidene)but-3-enal has a molecular weight of 96.08 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)but-3-enal is sourced from PubChem (CID 173190993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).