butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium

C20H32NO6+ — CID 157182641

IUPACbutan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium
SMILESC#CC(C)=O.C/C=C/C(C)=O.C=CC([NH3+])=O.CC(=O)C1CO1.CCC(C)=O
InChIInChI=1S/C5H8O.C4H6O2.C4H8O.C4H4O.C3H5NO/c1-3-4-5(2)6;1-3(5)4-2-6-4;2*1-3-4(2)5;1-2-3(4)5/h3-4H,1-2H3;4H,2H2,1H3;3H2,1-2H3;1H,2H3;2H,1H2,(H2,4,5)/p+1/b4-3+;;;;
InChIKeyAOSZIEZOYXRMET-PLJHVDPMSA-O
MW382.48 g/mol
LogP1.26
Rot. Bonds4

About butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium

butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium (PubChem CID 157182641) has the molecular formula C20H32NO6+ and a molecular weight of 382.48 g/mol. Its IUPAC name is butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium.

Molecular Properties

Compound Namebutan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium
PubChem CID157182641
Molecular FormulaC20H32NO6+
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Namebutan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium
SMILESC#CC(C)=O.C/C=C/C(C)=O.C=CC([NH3+])=O.CC(=O)C1CO1.CCC(C)=O
InChIInChI=1S/C5H8O.C4H6O2.C4H8O.C4H4O.C3H5NO/c1-3-4-5(2)6;1-3(5)4-2-6-4;2*1-3-4(2)5;1-2-3(4)5/h3-4H,1-2H3;4H,2H2,1H3;3H2,1-2H3;1H,2H3;2H,1H2,(H2,4,5)/p+1/b4-3+;;;;
InChIKeyAOSZIEZOYXRMET-PLJHVDPMSA-O
XLogP1.26
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium with MolForge

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Launch Full Analysis

Related Compounds

butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
butan-2-one;but-3-en-2-one;but-3-yn-2-one;(E)-5-(dimethylamino)pent-3-en-2-one;methane;1-methylsulfonylethene;(E)-pent-3-en-2-one
CID 167701885
pent-3-en-2-one
CID 12248
but-3-en-2-one;2-ethyloxirane;methane
CID 159927441
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
CID 161033234
ethane;ethenol;4-ethenylphenol;5-ethyl-2,3-dimethylideneoxolane;2-methylprop-2-enoic acid;(E)-pent-3-en-2-one;propane;prop-2-enoic acid;prop-1-yne
CID 159126536
butane;bis(butan-2-one);but-2-ene
CID 158283643
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
propane;propan-2-one;prop-1-ene
CID 160807834
ethane;ethene;2-[(3Z)-penta-1,3-dien-2-yl]oxirane
CID 144532117

Frequently Asked Questions

What is the IUPAC name of butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium?
The IUPAC name of butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium (CID 157182641) is butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium.
What is the SMILES notation for butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium?
The canonical SMILES for butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium is C#CC(C)=O.C/C=C/C(C)=O.C=CC([NH3+])=O.CC(=O)C1CO1.CCC(C)=O.
What is the InChIKey of butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium?
The InChIKey is AOSZIEZOYXRMET-PLJHVDPMSA-O. The full InChI is InChI=1S/C5H8O.C4H6O2.C4H8O.C4H4O.C3H5NO/c1-3-4-5(2)6;1-3(5)4-2-6-4;2*1-3-4(2)5;1-2-3(4)5/h3-4H,1-2H3;4H,2H2,1H3;3H2,1-2H3;1H,2H3;2H,1H2,(H2,4,5)/p+1/b4-3+;;;;.
What are the key properties of butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium?
butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium has a molecular weight of 382.48 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;but-3-yn-2-one;1-(oxiran-2-yl)ethanone;(E)-pent-3-en-2-one;prop-2-enoylazanium is sourced from PubChem (CID 157182641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).