prop-2-enal

C3H4O — CID 7847

IUPACprop-2-enal
SMILESC=CC=O
InChIInChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKeyHGINCPLSRVDWNT-UHFFFAOYSA-N
MW56.06 g/mol
LogP0.37
Rot. Bonds1

About prop-2-enal

prop-2-enal (PubChem CID 7847) has the molecular formula C3H4O and a molecular weight of 56.06 g/mol. Its IUPAC name is prop-2-enal.

Molecular Properties

Compound Nameprop-2-enal
PubChem CID7847
Molecular FormulaC3H4O
Molecular Weight56.06 g/mol
Exact Mass56.03
IUPAC Nameprop-2-enal
SMILESC=CC=O
InChIInChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKeyHGINCPLSRVDWNT-UHFFFAOYSA-N
XLogP0.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50056.06
LogP ≤ 50.37
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'}

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Related Compounds

Crotonaldehyde
CID 447466
Crotonaldehyde, (2Z)-
CID 643950
But-2-enal
CID 20138
Malealdehyde
CID 5323604
Fumaraldehyde
CID 5287477
Butenedial
CID 75389
2-Propenal, polymer with formaldehyde
CID 3084466
(~2~H_4_)Prop-2-enal
CID 57608826
CID 6419342
CID 6419342
Acetaldehyde acrolein
CID 21528631
Prop-2-enylideneoxidanium
CID 21718454
Propen Acrolein
CID 21940589

Frequently Asked Questions

What is the IUPAC name of prop-2-enal?
The IUPAC name of prop-2-enal (CID 7847) is prop-2-enal.
What is the SMILES notation for prop-2-enal?
The canonical SMILES for prop-2-enal is C=CC=O.
What is the InChIKey of prop-2-enal?
The InChIKey is HGINCPLSRVDWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2.
What are the key properties of prop-2-enal?
prop-2-enal has a molecular weight of 56.06 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enal is sourced from PubChem (CID 7847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).