2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid

C12H12O5 — CID 139924862

IUPAC2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid
SMILESC=COCc1ccc(COC(=O)C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-2-16-7-9-3-5-10(6-4-9)8-17-12(15)11(13)14/h2-6H,1,7-8H2,(H,13,14)
InChIKeyUBZGGGBFIHHNKV-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.47
Rot. Bonds5

About 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid

2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid (PubChem CID 139924862) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid
PubChem CID139924862
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid
SMILESC=COCc1ccc(COC(=O)C(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-2-16-7-9-3-5-10(6-4-9)8-17-12(15)11(13)14/h2-6H,1,7-8H2,(H,13,14)
InChIKeyUBZGGGBFIHHNKV-UHFFFAOYSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
ethenoxymethylbenzene
CID 11116115
2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 165046553
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
ethenoxymethylbenzene;ethenyl acetate
CID 70503458
ethane;ethenoxymethylbenzene
CID 144676673
benzyl 2-ethenoxyethyl carbonate
CID 19813780
cyclohexylmethanol;4-(ethenoxymethyl)benzoic acid
CID 70151849
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid (CID 139924862) is 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid is C=COCc1ccc(COC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid?
The InChIKey is UBZGGGBFIHHNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-16-7-9-3-5-10(6-4-9)8-17-12(15)11(13)14/h2-6H,1,7-8H2,(H,13,14).
What are the key properties of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid?
2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid has a molecular weight of 236.22 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid is sourced from PubChem (CID 139924862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).