3-benzyl-4-methoxy-4-oxobut-2-enoic acid

C12H12O4 — CID 54199349

IUPAC3-benzyl-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H12O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
InChIKeyPOCMSHWLNYAGIR-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.41
Rot. Bonds4

About 3-benzyl-4-methoxy-4-oxobut-2-enoic acid

3-benzyl-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 54199349) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-benzyl-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-benzyl-4-methoxy-4-oxobut-2-enoic acid
PubChem CID54199349
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-benzyl-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)C(=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H12O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
InChIKeyPOCMSHWLNYAGIR-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.41
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

methyl (E)-2-benzyloct-2-enoate
CID 11010254
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl 2-benzylprop-2-enoate
CID 575761
methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate
CID 138982955
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685
CID 172801156
CID 172801156
3-methoxy-7-phenylhept-2-enoic acid
CID 71400862

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-benzyl-4-methoxy-4-oxobut-2-enoic acid (CID 54199349) is 3-benzyl-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-benzyl-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-benzyl-4-methoxy-4-oxobut-2-enoic acid is COC(=O)C(=CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is POCMSHWLNYAGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14).
What are the key properties of 3-benzyl-4-methoxy-4-oxobut-2-enoic acid?
3-benzyl-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54199349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).