ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate

C14H18O6 — CID 171866656

IUPACethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(OCC)c(C=O)c1
InChIInChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-10(11)8-15)12(16)13(17)14(18)20-4-2/h5-8,12-13,16-17H,3-4H2,1-2H3
InChIKeyLTAGEZFCYSTBJX-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.86
Rot. Bonds7

About ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate

ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171866656) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
PubChem CID171866656
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nameethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(OCC)c(C=O)c1
InChIInChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-10(11)8-15)12(16)13(17)14(18)20-4-2/h5-8,12-13,16-17H,3-4H2,1-2H3
InChIKeyLTAGEZFCYSTBJX-UHFFFAOYSA-N
XLogP0.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869417
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
4-ethoxy-3-formylbenzoic acid
CID 40655849
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate (CID 171866656) is ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(OCC)c(C=O)c1.
What is the InChIKey of ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is LTAGEZFCYSTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-19-11-6-5-9(7-10(11)8-15)12(16)13(17)14(18)20-4-2/h5-8,12-13,16-17H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 282.29 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxy-3-formylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).