2-(oxomethylidene)pentanedial

C6H6O3 — CID 23127912

IUPAC2-(oxomethylidene)pentanedial
SMILESO=C=C(C=O)CCC=O
InChIInChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h3-4H,1-2H2
InChIKeySJCOGOTUEWYSBU-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.08
Rot. Bonds4

About 2-(oxomethylidene)pentanedial

2-(oxomethylidene)pentanedial (PubChem CID 23127912) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-(oxomethylidene)pentanedial.

Molecular Properties

Compound Name2-(oxomethylidene)pentanedial
PubChem CID23127912
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name2-(oxomethylidene)pentanedial
SMILESO=C=C(C=O)CCC=O
InChIInChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h3-4H,1-2H2
InChIKeySJCOGOTUEWYSBU-UHFFFAOYSA-N
XLogP-0.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)pentanedial?
The IUPAC name of 2-(oxomethylidene)pentanedial (CID 23127912) is 2-(oxomethylidene)pentanedial.
What is the SMILES notation for 2-(oxomethylidene)pentanedial?
The canonical SMILES for 2-(oxomethylidene)pentanedial is O=C=C(C=O)CCC=O.
What is the InChIKey of 2-(oxomethylidene)pentanedial?
The InChIKey is SJCOGOTUEWYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-1-2-6(4-8)5-9/h3-4H,1-2H2.
What are the key properties of 2-(oxomethylidene)pentanedial?
2-(oxomethylidene)pentanedial has a molecular weight of 126.11 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)pentanedial is sourced from PubChem (CID 23127912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).