ethane;2-methylprop-2-enal

C6H12O — CID 88614050

IUPACethane;2-methylprop-2-enal
SMILESC=C(C)C=O.CC
InChIInChI=1S/C4H6O.C2H6/c1-4(2)3-5;1-2/h3H,1H2,2H3;1-2H3
InChIKeySQOUSGGDCBEBCK-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.79
Rot. Bonds1

About ethane;2-methylprop-2-enal

ethane;2-methylprop-2-enal (PubChem CID 88614050) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is ethane;2-methylprop-2-enal.

Molecular Properties

Compound Nameethane;2-methylprop-2-enal
PubChem CID88614050
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Nameethane;2-methylprop-2-enal
SMILESC=C(C)C=O.CC
InChIInChI=1S/C4H6O.C2H6/c1-4(2)3-5;1-2/h3H,1H2,2H3;1-2H3
InChIKeySQOUSGGDCBEBCK-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.79
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 ethane;2-methylprop-2-enal?
The IUPAC name of ethane;2-methylprop-2-enal (CID 88614050) is ethane;2-methylprop-2-enal.
What is the SMILES notation for ethane;2-methylprop-2-enal?
The canonical SMILES for ethane;2-methylprop-2-enal is C=C(C)C=O.CC.
What is the InChIKey of ethane;2-methylprop-2-enal?
The InChIKey is SQOUSGGDCBEBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C2H6/c1-4(2)3-5;1-2/h3H,1H2,2H3;1-2H3.
What are the key properties of ethane;2-methylprop-2-enal?
ethane;2-methylprop-2-enal has a molecular weight of 100.16 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylprop-2-enal is sourced from PubChem (CID 88614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).