3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid

C18H24O8 — CID 177101859

IUPAC3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
SMILESCC(COCCC(=O)O)(COCCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O8/c1-18(12-24-9-7-15(19)20,13-25-10-8-16(21)22)17(23)26-11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyQNNPIZBPAKNOBM-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.72
Rot. Bonds13

About 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid

3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid (PubChem CID 177101859) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
PubChem CID177101859
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
SMILESCC(COCCC(=O)O)(COCCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O8/c1-18(12-24-9-7-15(19)20,13-25-10-8-16(21)22)17(23)26-11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyQNNPIZBPAKNOBM-UHFFFAOYSA-N
XLogP1.72
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
CID 166907155
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid?
The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid (CID 177101859) is 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid is CC(COCCC(=O)O)(COCCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid?
The InChIKey is QNNPIZBPAKNOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O8/c1-18(12-24-9-7-15(19)20,13-25-10-8-16(21)22)17(23)26-11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid?
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid has a molecular weight of 368.38 g/mol, XLogP of 1.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid is sourced from PubChem (CID 177101859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).