2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

C14H18O6 — CID 134657324

IUPAC2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1CO
InChIInChI=1S/C14H18O6/c1-2-20-12(16)7-6-9-4-3-5-10(11(9)8-15)13(17)14(18)19/h3-5,13,15,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyQIRZNLMTESDWGT-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.79
Rot. Bonds7

About 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134657324) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134657324
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1CO
InChIInChI=1S/C14H18O6/c1-2-20-12(16)7-6-9-4-3-5-10(11(9)8-15)13(17)14(18)19/h3-5,13,15,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyQIRZNLMTESDWGT-UHFFFAOYSA-N
XLogP0.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
ethyl 3-[2-(cyanomethyl)-3-methylphenyl]propanoate
CID 134614860
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (CID 134657324) is 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1cccc(C(O)C(=O)O)c1CO.
What is the InChIKey of 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is QIRZNLMTESDWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-2-20-12(16)7-6-9-4-3-5-10(11(9)8-15)13(17)14(18)19/h3-5,13,15,17H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 282.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).