3-methylbut-2-enal

C5H7O+ — CID 13317832

IUPAC3-methylbut-2-enal
SMILESCC(C)=[C+]C=O
InChIInChI=1S/C5H7O/c1-5(2)3-4-6/h4H,1-2H3/q+1
InChIKeyREVXWCCMLBUJES-UHFFFAOYSA-N
MW83.11 g/mol
LogP0.95
Rot. Bonds1

About 3-methylbut-2-enal

3-methylbut-2-enal (PubChem CID 13317832) has the molecular formula C5H7O+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 3-methylbut-2-enal.

Molecular Properties

Compound Name3-methylbut-2-enal
PubChem CID13317832
Molecular FormulaC5H7O+
Molecular Weight83.11 g/mol
Exact Mass83.05
IUPAC Name3-methylbut-2-enal
SMILESCC(C)=[C+]C=O
InChIInChI=1S/C5H7O/c1-5(2)3-4-6/h4H,1-2H3/q+1
InChIKeyREVXWCCMLBUJES-UHFFFAOYSA-N
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enal?
The IUPAC name of 3-methylbut-2-enal (CID 13317832) is 3-methylbut-2-enal.
What is the SMILES notation for 3-methylbut-2-enal?
The canonical SMILES for 3-methylbut-2-enal is CC(C)=[C+]C=O.
What is the InChIKey of 3-methylbut-2-enal?
The InChIKey is REVXWCCMLBUJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O/c1-5(2)3-4-6/h4H,1-2H3/q+1.
What are the key properties of 3-methylbut-2-enal?
3-methylbut-2-enal has a molecular weight of 83.11 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enal is sourced from PubChem (CID 13317832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).