but-3-en-2-one;2,2-dimethylpropane;methane

C11H26O — CID 157101199

IUPACbut-3-en-2-one;2,2-dimethylpropane;methane
SMILESC.C.C=CC(C)=O.CC(C)(C)C
InChIInChI=1S/C5H12.C4H6O.2CH4/c1-5(2,3)4;1-3-4(2)5;;/h1-4H3;3H,1H2,2H3;2*1H4
InChIKeyAFTYMVYSUJVLPI-UHFFFAOYSA-N
MW174.33 g/mol
LogP4.09
Rot. Bonds1

About but-3-en-2-one;2,2-dimethylpropane;methane

but-3-en-2-one;2,2-dimethylpropane;methane (PubChem CID 157101199) has the molecular formula C11H26O and a molecular weight of 174.33 g/mol. Its IUPAC name is but-3-en-2-one;2,2-dimethylpropane;methane.

Molecular Properties

Compound Namebut-3-en-2-one;2,2-dimethylpropane;methane
PubChem CID157101199
Molecular FormulaC11H26O
Molecular Weight174.33 g/mol
Exact Mass174.20
IUPAC Namebut-3-en-2-one;2,2-dimethylpropane;methane
SMILESC.C.C=CC(C)=O.CC(C)(C)C
InChIInChI=1S/C5H12.C4H6O.2CH4/c1-5(2,3)4;1-3-4(2)5;;/h1-4H3;3H,1H2,2H3;2*1H4
InChIKeyAFTYMVYSUJVLPI-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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but-3-en-2-one;ethenoxyethene
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CID 160787956
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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;2,2-dimethylpropane;methane?
The IUPAC name of but-3-en-2-one;2,2-dimethylpropane;methane (CID 157101199) is but-3-en-2-one;2,2-dimethylpropane;methane.
What is the SMILES notation for but-3-en-2-one;2,2-dimethylpropane;methane?
The canonical SMILES for but-3-en-2-one;2,2-dimethylpropane;methane is C.C.C=CC(C)=O.CC(C)(C)C.
What is the InChIKey of but-3-en-2-one;2,2-dimethylpropane;methane?
The InChIKey is AFTYMVYSUJVLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H6O.2CH4/c1-5(2,3)4;1-3-4(2)5;;/h1-4H3;3H,1H2,2H3;2*1H4.
What are the key properties of but-3-en-2-one;2,2-dimethylpropane;methane?
but-3-en-2-one;2,2-dimethylpropane;methane has a molecular weight of 174.33 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;2,2-dimethylpropane;methane is sourced from PubChem (CID 157101199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).