3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid

C14H16O4 — CID 10106053

IUPAC3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
SMILESCC(C)=C(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O4/c1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeyHSHLCXXKHHUXKZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.54
Rot. Bonds5

About 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid

3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid (PubChem CID 10106053) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
PubChem CID10106053
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
SMILESCC(C)=C(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O4/c1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeyHSHLCXXKHHUXKZ-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
benzyl acetate
CID 8785
(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl 3-oxobutanoate;2-methylpentane
CID 174912081
benzyl acetate;molecular nitrogen
CID 174861862
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl acetate;carbamic acid
CID 159542161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid?
The IUPAC name of 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid (CID 10106053) is 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid?
The canonical SMILES for 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid is CC(C)=C(CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid?
The InChIKey is HSHLCXXKHHUXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(2)12(14(16)17)8-13(15)18-9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid?
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid is sourced from PubChem (CID 10106053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).