acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide

C13H23O6- — CID 162241485

IUPACacetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide
SMILESC.C/C=C/C(=O)C1CO1.CC(=O)C1CO1.CC=O.[OH-]
InChIInChI=1S/C6H8O2.C4H6O2.C2H4O.CH4.H2O/c1-2-3-5(7)6-4-8-6;1-3(5)4-2-6-4;1-2-3;;/h2-3,6H,4H2,1H3;4H,2H2,1H3;2H,1H3;1H4;1H2/p-1/b3-2+;;;;
InChIKeyIHEOFXZEAJDWIR-KHLYBYSVSA-M
MW275.32 g/mol
LogP1.17
Rot. Bonds3

About acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide

acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide (PubChem CID 162241485) has the molecular formula C13H23O6- and a molecular weight of 275.32 g/mol. Its IUPAC name is acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide.

Molecular Properties

Compound Nameacetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide
PubChem CID162241485
Molecular FormulaC13H23O6-
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Nameacetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide
SMILESC.C/C=C/C(=O)C1CO1.CC(=O)C1CO1.CC=O.[OH-]
InChIInChI=1S/C6H8O2.C4H6O2.C2H4O.CH4.H2O/c1-2-3-5(7)6-4-8-6;1-3(5)4-2-6-4;1-2-3;;/h2-3,6H,4H2,1H3;4H,2H2,1H3;2H,1H3;1H4;1H2/p-1/b3-2+;;;;
InChIKeyIHEOFXZEAJDWIR-KHLYBYSVSA-M
XLogP1.17
TPSA106.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide?
The IUPAC name of acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide (CID 162241485) is acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide.
What is the SMILES notation for acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide?
The canonical SMILES for acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide is C.C/C=C/C(=O)C1CO1.CC(=O)C1CO1.CC=O.[OH-].
What is the InChIKey of acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide?
The InChIKey is IHEOFXZEAJDWIR-KHLYBYSVSA-M. The full InChI is InChI=1S/C6H8O2.C4H6O2.C2H4O.CH4.H2O/c1-2-3-5(7)6-4-8-6;1-3(5)4-2-6-4;1-2-3;;/h2-3,6H,4H2,1H3;4H,2H2,1H3;2H,1H3;1H4;1H2/p-1/b3-2+;;;;.
What are the key properties of acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide?
acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide has a molecular weight of 275.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methane;(E)-1-(oxiran-2-yl)but-2-en-1-one;1-(oxiran-2-yl)ethanone;hydroxide is sourced from PubChem (CID 162241485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).