alumane;prop-2-enal

C3H7AlO — CID 174642654

IUPACalumane;prop-2-enal
SMILESC=CC=O.[AlH3]
InChIInChI=1S/C3H4O.Al.3H/c1-2-3-4;;;;/h2-3H,1H2;;;;
InChIKeyLWXAFYJPPHNLAH-UHFFFAOYSA-N
MW86.07 g/mol
LogP-0.81
Rot. Bonds1

About alumane;prop-2-enal

alumane;prop-2-enal (PubChem CID 174642654) has the molecular formula C3H7AlO and a molecular weight of 86.07 g/mol. Its IUPAC name is alumane;prop-2-enal.

Molecular Properties

Compound Namealumane;prop-2-enal
PubChem CID174642654
Molecular FormulaC3H7AlO
Molecular Weight86.07 g/mol
Exact Mass86.03
IUPAC Namealumane;prop-2-enal
SMILESC=CC=O.[AlH3]
InChIInChI=1S/C3H4O.Al.3H/c1-2-3-4;;;;/h2-3H,1H2;;;;
InChIKeyLWXAFYJPPHNLAH-UHFFFAOYSA-N
XLogP-0.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.07
LogP ≤ 5-0.81
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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Frequently Asked Questions

What is the IUPAC name of alumane;prop-2-enal?
The IUPAC name of alumane;prop-2-enal (CID 174642654) is alumane;prop-2-enal.
What is the SMILES notation for alumane;prop-2-enal?
The canonical SMILES for alumane;prop-2-enal is C=CC=O.[AlH3].
What is the InChIKey of alumane;prop-2-enal?
The InChIKey is LWXAFYJPPHNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O.Al.3H/c1-2-3-4;;;;/h2-3H,1H2;;;;.
What are the key properties of alumane;prop-2-enal?
alumane;prop-2-enal has a molecular weight of 86.07 g/mol, XLogP of -0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;prop-2-enal is sourced from PubChem (CID 174642654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).