2-methylidene-1-phenylbutan-1-one

C11H12O — CID 11788458

IUPAC2-methylidene-1-phenylbutan-1-one
SMILESC=C(CC)C(=O)c1ccccc1
InChIInChI=1S/C11H12O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyMUPSPIPPEPGJEY-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.84
Rot. Bonds3

About 2-methylidene-1-phenylbutan-1-one

2-methylidene-1-phenylbutan-1-one (PubChem CID 11788458) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-methylidene-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-methylidene-1-phenylbutan-1-one
PubChem CID11788458
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-methylidene-1-phenylbutan-1-one
SMILESC=C(CC)C(=O)c1ccccc1
InChIInChI=1S/C11H12O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyMUPSPIPPEPGJEY-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.84
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

1-(4-ethylphenyl)-2-methylidenebutan-1-one
CID 139929668
3-benzoylbut-3-enoic acid
CID 12600140
methyl 3-benzoylbut-3-enoate
CID 10845850
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
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
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
CID 12678976

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-phenylbutan-1-one?
The IUPAC name of 2-methylidene-1-phenylbutan-1-one (CID 11788458) is 2-methylidene-1-phenylbutan-1-one.
What is the SMILES notation for 2-methylidene-1-phenylbutan-1-one?
The canonical SMILES for 2-methylidene-1-phenylbutan-1-one is C=C(CC)C(=O)c1ccccc1.
What is the InChIKey of 2-methylidene-1-phenylbutan-1-one?
The InChIKey is MUPSPIPPEPGJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3.
What are the key properties of 2-methylidene-1-phenylbutan-1-one?
2-methylidene-1-phenylbutan-1-one has a molecular weight of 160.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-phenylbutan-1-one is sourced from PubChem (CID 11788458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).