2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)

C11H9O3Rb — CID 173291657

IUPAC2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
SMILESCC(=CC(=O)c1ccccc1)C(=O)[O-].[Rb+]
InChIInChI=1S/C11H10O3.Rb/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;/h2-7H,1H3,(H,13,14);/q;+1/p-1
InChIKeyMRIXAMFRALCTFT-UHFFFAOYSA-M
MW274.66 g/mol
LogP-2.43
Rot. Bonds3

About 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)

2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+) (PubChem CID 173291657) has the molecular formula C11H9O3Rb and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+).

Molecular Properties

Compound Name2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
PubChem CID173291657
Molecular FormulaC11H9O3Rb
Molecular Weight274.66 g/mol
Exact Mass273.97
IUPAC Name2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
SMILESCC(=CC(=O)c1ccccc1)C(=O)[O-].[Rb+]
InChIInChI=1S/C11H10O3.Rb/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;/h2-7H,1H3,(H,13,14);/q;+1/p-1
InChIKeyMRIXAMFRALCTFT-UHFFFAOYSA-M
XLogP-2.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(Z)-2-methylbut-2-enedioate;bis(triphenylsulfanium)
CID 172681484
CID 50937319
CID 50937319
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
3-phenylbut-2-enoate
CID 6995278
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)?
The IUPAC name of 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+) (CID 173291657) is 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+).
What is the SMILES notation for 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)?
The canonical SMILES for 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+) is CC(=CC(=O)c1ccccc1)C(=O)[O-].[Rb+].
What is the InChIKey of 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)?
The InChIKey is MRIXAMFRALCTFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3.Rb/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;/h2-7H,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)?
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+) has a molecular weight of 274.66 g/mol, XLogP of -2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+) is sourced from PubChem (CID 173291657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).