3-methylbut-2-enal

C10H16O2 — CID 118196831

IUPAC3-methylbut-2-enal
SMILESCC(C)=CC=O.CC(C)=CC=O
InChIInChI=1S/2C5H8O/c2*1-5(2)3-4-6/h2*3-4H,1-2H3
InChIKeyFAXKGQVERBLTEM-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds2

About 3-methylbut-2-enal

3-methylbut-2-enal (PubChem CID 118196831) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methylbut-2-enal.

Molecular Properties

Compound Name3-methylbut-2-enal
PubChem CID118196831
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methylbut-2-enal
SMILESCC(C)=CC=O.CC(C)=CC=O
InChIInChI=1S/2C5H8O/c2*1-5(2)3-4-6/h2*3-4H,1-2H3
InChIKeyFAXKGQVERBLTEM-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 118196831) 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)=CC=O.CC(C)=CC=O.
What is the InChIKey of 3-methylbut-2-enal?
The InChIKey is FAXKGQVERBLTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O/c2*1-5(2)3-4-6/h2*3-4H,1-2H3.
What are the key properties of 3-methylbut-2-enal?
3-methylbut-2-enal has a molecular weight of 168.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enal is sourced from PubChem (CID 118196831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).