2-methylprop-2-enal

C8H12O2 — CID 87211769

IUPAC2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C)C=O
InChIInChI=1S/2C4H6O/c2*1-4(2)3-5/h2*3H,1H2,2H3
InChIKeyJUCPZKUCFGQFLZ-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds2

About 2-methylprop-2-enal

2-methylprop-2-enal (PubChem CID 87211769) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methylprop-2-enal.

Molecular Properties

Compound Name2-methylprop-2-enal
PubChem CID87211769
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C)C=O
InChIInChI=1S/2C4H6O/c2*1-4(2)3-5/h2*3H,1H2,2H3
InChIKeyJUCPZKUCFGQFLZ-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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 2-methylprop-2-enal?
The IUPAC name of 2-methylprop-2-enal (CID 87211769) is 2-methylprop-2-enal.
What is the SMILES notation for 2-methylprop-2-enal?
The canonical SMILES for 2-methylprop-2-enal is C=C(C)C=O.C=C(C)C=O.
What is the InChIKey of 2-methylprop-2-enal?
The InChIKey is JUCPZKUCFGQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O/c2*1-4(2)3-5/h2*3H,1H2,2H3.
What are the key properties of 2-methylprop-2-enal?
2-methylprop-2-enal has a molecular weight of 140.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enal is sourced from PubChem (CID 87211769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).