2-methylidenebut-3-enal

C5H6O — CID 12921732

IUPAC2-methylidenebut-3-enal
SMILESC=CC(=C)C=O
InChIInChI=1S/C5H6O/c1-3-5(2)4-6/h3-4H,1-2H2
InChIKeyMAIKQLKNUUQMOA-UHFFFAOYSA-N
MW82.10 g/mol
LogP0.93
Rot. Bonds2

About 2-methylidenebut-3-enal

2-methylidenebut-3-enal (PubChem CID 12921732) has the molecular formula C5H6O and a molecular weight of 82.10 g/mol. Its IUPAC name is 2-methylidenebut-3-enal.

Molecular Properties

Compound Name2-methylidenebut-3-enal
PubChem CID12921732
Molecular FormulaC5H6O
Molecular Weight82.10 g/mol
Exact Mass82.04
IUPAC Name2-methylidenebut-3-enal
SMILESC=CC(=C)C=O
InChIInChI=1S/C5H6O/c1-3-5(2)4-6/h3-4H,1-2H2
InChIKeyMAIKQLKNUUQMOA-UHFFFAOYSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.10
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebut-3-enal?
The IUPAC name of 2-methylidenebut-3-enal (CID 12921732) is 2-methylidenebut-3-enal.
What is the SMILES notation for 2-methylidenebut-3-enal?
The canonical SMILES for 2-methylidenebut-3-enal is C=CC(=C)C=O.
What is the InChIKey of 2-methylidenebut-3-enal?
The InChIKey is MAIKQLKNUUQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O/c1-3-5(2)4-6/h3-4H,1-2H2.
What are the key properties of 2-methylidenebut-3-enal?
2-methylidenebut-3-enal has a molecular weight of 82.10 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebut-3-enal is sourced from PubChem (CID 12921732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).