2-methylidenepropanedial

C4H4O2 — CID 19830152

IUPAC2-methylidenepropanedial
SMILESC=C(C=O)C=O
InChIInChI=1S/C4H4O2/c1-4(2-5)3-6/h2-3H,1H2
InChIKeyIWHVMOHFIZRNDA-UHFFFAOYSA-N
MW84.07 g/mol
LogP-0.06
Rot. Bonds2

About 2-methylidenepropanedial

2-methylidenepropanedial (PubChem CID 19830152) has the molecular formula C4H4O2 and a molecular weight of 84.07 g/mol. Its IUPAC name is 2-methylidenepropanedial.

Molecular Properties

Compound Name2-methylidenepropanedial
PubChem CID19830152
Molecular FormulaC4H4O2
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Name2-methylidenepropanedial
SMILESC=C(C=O)C=O
InChIInChI=1S/C4H4O2/c1-4(2-5)3-6/h2-3H,1H2
InChIKeyIWHVMOHFIZRNDA-UHFFFAOYSA-N
XLogP-0.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Methacrolein-13C
CID 71749931
2-(Fluoromethylidene)propanedial
CID 174747416
CID 85547767
CID 85547767
CID 85675731
CID 85675731
2-(2-Oxoethenylidene)propanedial
CID 123503923
2-(Fluoromethyl)prop-2-enal
CID 101574115
Ethene-1,1,2-tricarbaldehyde
CID 14101793
2-Ethylidenepropanedial
CID 14116454

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepropanedial?
The IUPAC name of 2-methylidenepropanedial (CID 19830152) is 2-methylidenepropanedial.
What is the SMILES notation for 2-methylidenepropanedial?
The canonical SMILES for 2-methylidenepropanedial is C=C(C=O)C=O.
What is the InChIKey of 2-methylidenepropanedial?
The InChIKey is IWHVMOHFIZRNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2/c1-4(2-5)3-6/h2-3H,1H2.
What are the key properties of 2-methylidenepropanedial?
2-methylidenepropanedial has a molecular weight of 84.07 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepropanedial is sourced from PubChem (CID 19830152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).