(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid

C11H10O3 — CID 15110556

IUPAC(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
SMILESC/C(=C\c1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C11H10O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/b8-7+
InChIKeySNDMHVXEPGDVLG-BQYQJAHWSA-N
MW190.20 g/mol
LogP1.74
Rot. Bonds3

About (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid

(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid (PubChem CID 15110556) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
PubChem CID15110556
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
SMILESC/C(=C\c1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C11H10O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/b8-7+
InChIKeySNDMHVXEPGDVLG-BQYQJAHWSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
CID 6394466
(Z)-2-methyl-N-oxo-3-phenylprop-2-enamide
CID 134576531
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 11755568

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid (CID 15110556) is (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid is C/C(=C\c1ccccc1)C(=O)C(=O)O.
What is the InChIKey of (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid?
The InChIKey is SNDMHVXEPGDVLG-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/b8-7+.
What are the key properties of (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid?
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid is sourced from PubChem (CID 15110556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).