4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid

C13H14O7 — CID 168859769

IUPAC4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
SMILESCOC(=O)Oc1cc(C(=O)CCC(=O)O)ccc1OC
InChIInChI=1S/C13H14O7/c1-18-10-5-3-8(9(14)4-6-12(15)16)7-11(10)20-13(17)19-2/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyVGTVTRCIKKGNDF-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.89
Rot. Bonds6

About 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid

4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid (PubChem CID 168859769) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
PubChem CID168859769
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
SMILESCOC(=O)Oc1cc(C(=O)CCC(=O)O)ccc1OC
InChIInChI=1S/C13H14O7/c1-18-10-5-3-8(9(14)4-6-12(15)16)7-11(10)20-13(17)19-2/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyVGTVTRCIKKGNDF-UHFFFAOYSA-N
XLogP1.89
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-carbamoyl-2-methoxyphenyl) methyl carbonate
CID 122661696
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-[4-[[(2,6-dimethylphenyl)methylamino]methoxy]-3-methoxyphenyl]-4-oxobutanoic acid
CID 23573366
4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
4-(3,4-dimethoxyphenyl)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 34758807

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid (CID 168859769) is 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid is COC(=O)Oc1cc(C(=O)CCC(=O)O)ccc1OC.
What is the InChIKey of 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid?
The InChIKey is VGTVTRCIKKGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-18-10-5-3-8(9(14)4-6-12(15)16)7-11(10)20-13(17)19-2/h3,5,7H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid?
4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 168859769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).