2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid

C14H18O7 — CID 171866985

IUPAC2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(OC)c(CC(=O)O)c1
InChIInChI=1S/C14H18O7/c1-3-21-14(19)13(18)12(17)8-4-5-10(20-2)9(6-8)7-11(15)16/h4-6,12-13,17-18H,3,7H2,1-2H3,(H,15,16)
InChIKeyXNZHNLKHDVJWDP-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.28
Rot. Bonds7

About 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid

2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid (PubChem CID 171866985) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
PubChem CID171866985
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
SMILESCCOC(=O)C(O)C(O)c1ccc(OC)c(CC(=O)O)c1
InChIInChI=1S/C14H18O7/c1-3-21-14(19)13(18)12(17)8-4-5-10(20-2)9(6-8)7-11(15)16/h4-6,12-13,17-18H,3,7H2,1-2H3,(H,15,16)
InChIKeyXNZHNLKHDVJWDP-UHFFFAOYSA-N
XLogP0.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
CID 171866656
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid (CID 171866985) is 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid is CCOC(=O)C(O)C(O)c1ccc(OC)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid?
The InChIKey is XNZHNLKHDVJWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-3-21-14(19)13(18)12(17)8-4-5-10(20-2)9(6-8)7-11(15)16/h4-6,12-13,17-18H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid?
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid has a molecular weight of 298.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 171866985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).