ethanol;2-methylprop-2-enal

C6H12O2 — CID 88639201

IUPACethanol;2-methylprop-2-enal
SMILESC=C(C)C=O.CCO
InChIInChI=1S/C4H6O.C2H6O/c1-4(2)3-5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3
InChIKeyZDMGKWRYADLLPZ-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.76
Rot. Bonds1

About ethanol;2-methylprop-2-enal

ethanol;2-methylprop-2-enal (PubChem CID 88639201) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is ethanol;2-methylprop-2-enal.

Molecular Properties

Compound Nameethanol;2-methylprop-2-enal
PubChem CID88639201
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameethanol;2-methylprop-2-enal
SMILESC=C(C)C=O.CCO
InChIInChI=1S/C4H6O.C2H6O/c1-4(2)3-5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3
InChIKeyZDMGKWRYADLLPZ-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 ethanol;2-methylprop-2-enal?
The IUPAC name of ethanol;2-methylprop-2-enal (CID 88639201) is ethanol;2-methylprop-2-enal.
What is the SMILES notation for ethanol;2-methylprop-2-enal?
The canonical SMILES for ethanol;2-methylprop-2-enal is C=C(C)C=O.CCO.
What is the InChIKey of ethanol;2-methylprop-2-enal?
The InChIKey is ZDMGKWRYADLLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C2H6O/c1-4(2)3-5;1-2-3/h3H,1H2,2H3;3H,2H2,1H3.
What are the key properties of ethanol;2-methylprop-2-enal?
ethanol;2-methylprop-2-enal has a molecular weight of 116.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-methylprop-2-enal is sourced from PubChem (CID 88639201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).