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

C11H22O2 — CID 159829669

IUPACbut-3-en-2-one;methane;3-methylbut-3-en-2-one
SMILESC.C.C=C(C)C(C)=O.C=CC(C)=O
InChIInChI=1S/C5H8O.C4H6O.2CH4/c1-4(2)5(3)6;1-3-4(2)5;;/h1H2,2-3H3;3H,1H2,2H3;2*1H4
InChIKeyNNHKSHFWSSAXHD-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.19
Rot. Bonds2

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

but-3-en-2-one;methane;3-methylbut-3-en-2-one (PubChem CID 159829669) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is but-3-en-2-one;methane;3-methylbut-3-en-2-one.

Molecular Properties

Compound Namebut-3-en-2-one;methane;3-methylbut-3-en-2-one
PubChem CID159829669
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebut-3-en-2-one;methane;3-methylbut-3-en-2-one
SMILESC.C.C=C(C)C(C)=O.C=CC(C)=O
InChIInChI=1S/C5H8O.C4H6O.2CH4/c1-4(2)5(3)6;1-3-4(2)5;;/h1H2,2-3H3;3H,1H2,2H3;2*1H4
InChIKeyNNHKSHFWSSAXHD-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
3-methylbut-3-en-2-one;prop-2-enal
CID 118509414
but-3-en-2-one;2-ethyloxirane;3-methylbut-3-en-2-one
CID 161033234
(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
CID 162245902
but-3-en-2-one;ethenoxyethene
CID 174835415
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
acetic acid;2-methylbuta-1,3-diene
CID 162329319
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;methane;3-methylbut-3-en-2-one?
The IUPAC name of but-3-en-2-one;methane;3-methylbut-3-en-2-one (CID 159829669) is but-3-en-2-one;methane;3-methylbut-3-en-2-one.
What is the SMILES notation for but-3-en-2-one;methane;3-methylbut-3-en-2-one?
The canonical SMILES for but-3-en-2-one;methane;3-methylbut-3-en-2-one is C.C.C=C(C)C(C)=O.C=CC(C)=O.
What is the InChIKey of but-3-en-2-one;methane;3-methylbut-3-en-2-one?
The InChIKey is NNHKSHFWSSAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H6O.2CH4/c1-4(2)5(3)6;1-3-4(2)5;;/h1H2,2-3H3;3H,1H2,2H3;2*1H4.
What are the key properties of but-3-en-2-one;methane;3-methylbut-3-en-2-one?
but-3-en-2-one;methane;3-methylbut-3-en-2-one has a molecular weight of 186.29 g/mol, XLogP of 3.19, 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;methane;3-methylbut-3-en-2-one is sourced from PubChem (CID 159829669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).