2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid

C12H14O7 — CID 171864656

IUPAC2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
SMILESCOC(=O)C(O)C(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C12H14O7/c1-18-12(17)11(16)10(15)7-4-2-3-5-8(7)19-6-9(13)14/h2-5,10-11,15-16H,6H2,1H3,(H,13,14)
InChIKeyXTFJYWHDDRZAMI-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.28
Rot. Bonds6

About 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid

2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid (PubChem CID 171864656) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
PubChem CID171864656
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
SMILESCOC(=O)C(O)C(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C12H14O7/c1-18-12(17)11(16)10(15)7-4-2-3-5-8(7)19-6-9(13)14/h2-5,10-11,15-16H,6H2,1H3,(H,13,14)
InChIKeyXTFJYWHDDRZAMI-UHFFFAOYSA-N
XLogP-0.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171864955
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]-2,3-dihydroxypropanoic acid
CID 170824858
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
2-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]phenoxy]acetic acid
CID 134353568
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 139835765
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
CID 11780290
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
methyl 2-[2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenoxy]acetate
CID 171857210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid (CID 171864656) is 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid is COC(=O)C(O)C(O)c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid?
The InChIKey is XTFJYWHDDRZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-18-12(17)11(16)10(15)7-4-2-3-5-8(7)19-6-9(13)14/h2-5,10-11,15-16H,6H2,1H3,(H,13,14).
What are the key properties of 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid?
2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid has a molecular weight of 270.24 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid is sourced from PubChem (CID 171864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).