ethane;3-methyl-2-methylidene-1-phenylbutan-1-one

C14H20O — CID 91407389

IUPACethane;3-methyl-2-methylidene-1-phenylbutan-1-one
SMILESC=C(C(=O)c1ccccc1)C(C)C.CC
InChIInChI=1S/C12H14O.C2H6/c1-9(2)10(3)12(13)11-7-5-4-6-8-11;1-2/h4-9H,3H2,1-2H3;1-2H3
InChIKeyQCMYEJDGOOGETP-UHFFFAOYSA-N
MW204.31 g/mol
LogP4.11
Rot. Bonds3

About ethane;3-methyl-2-methylidene-1-phenylbutan-1-one

ethane;3-methyl-2-methylidene-1-phenylbutan-1-one (PubChem CID 91407389) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is ethane;3-methyl-2-methylidene-1-phenylbutan-1-one.

Molecular Properties

Compound Nameethane;3-methyl-2-methylidene-1-phenylbutan-1-one
PubChem CID91407389
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Nameethane;3-methyl-2-methylidene-1-phenylbutan-1-one
SMILESC=C(C(=O)c1ccccc1)C(C)C.CC
InChIInChI=1S/C12H14O.C2H6/c1-9(2)10(3)12(13)11-7-5-4-6-8-11;1-2/h4-9H,3H2,1-2H3;1-2H3
InChIKeyQCMYEJDGOOGETP-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 54.11
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

(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345
2-benzhydryl-1-phenylprop-2-en-1-one
CID 102189131
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
CID 18348041
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
ethane;1-phenylpropane-1,2-dione
CID 91588764
2-methylidene-1-phenylbutane-1,3-dione
CID 11344281
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-methylidene-1-phenylbutan-1-one?
The IUPAC name of ethane;3-methyl-2-methylidene-1-phenylbutan-1-one (CID 91407389) is ethane;3-methyl-2-methylidene-1-phenylbutan-1-one.
What is the SMILES notation for ethane;3-methyl-2-methylidene-1-phenylbutan-1-one?
The canonical SMILES for ethane;3-methyl-2-methylidene-1-phenylbutan-1-one is C=C(C(=O)c1ccccc1)C(C)C.CC.
What is the InChIKey of ethane;3-methyl-2-methylidene-1-phenylbutan-1-one?
The InChIKey is QCMYEJDGOOGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.C2H6/c1-9(2)10(3)12(13)11-7-5-4-6-8-11;1-2/h4-9H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-2-methylidene-1-phenylbutan-1-one?
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one has a molecular weight of 204.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-methylidene-1-phenylbutan-1-one is sourced from PubChem (CID 91407389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).