but-3-en-2-one;2-ethyloxirane;methane

C9H18O2 — CID 159927441

IUPACbut-3-en-2-one;2-ethyloxirane;methane
SMILESC.C=CC(C)=O.CCC1CO1
InChIInChI=1S/C4H8O.C4H6O.CH4/c1-2-4-3-5-4;1-3-4(2)5;/h4H,2-3H2,1H3;3H,1H2,2H3;1H4
InChIKeyNZEXXZDERJNIJN-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.19
Rot. Bonds2

About but-3-en-2-one;2-ethyloxirane;methane

but-3-en-2-one;2-ethyloxirane;methane (PubChem CID 159927441) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is but-3-en-2-one;2-ethyloxirane;methane.

Molecular Properties

Compound Namebut-3-en-2-one;2-ethyloxirane;methane
PubChem CID159927441
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebut-3-en-2-one;2-ethyloxirane;methane
SMILESC.C=CC(C)=O.CCC1CO1
InChIInChI=1S/C4H8O.C4H6O.CH4/c1-2-4-3-5-4;1-3-4(2)5;/h4H,2-3H2,1H3;3H,1H2,2H3;1H4
InChIKeyNZEXXZDERJNIJN-UHFFFAOYSA-N
XLogP2.19
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 but-3-en-2-one;2-ethyloxirane;methane?
The IUPAC name of but-3-en-2-one;2-ethyloxirane;methane (CID 159927441) is but-3-en-2-one;2-ethyloxirane;methane.
What is the SMILES notation for but-3-en-2-one;2-ethyloxirane;methane?
The canonical SMILES for but-3-en-2-one;2-ethyloxirane;methane is C.C=CC(C)=O.CCC1CO1.
What is the InChIKey of but-3-en-2-one;2-ethyloxirane;methane?
The InChIKey is NZEXXZDERJNIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C4H6O.CH4/c1-2-4-3-5-4;1-3-4(2)5;/h4H,2-3H2,1H3;3H,1H2,2H3;1H4.
What are the key properties of but-3-en-2-one;2-ethyloxirane;methane?
but-3-en-2-one;2-ethyloxirane;methane has a molecular weight of 158.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;2-ethyloxirane;methane is sourced from PubChem (CID 159927441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).