3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid

C16H22O6 — CID 19921943

IUPAC3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
SMILESCCOC(=O)CCCCOc1ccc(O)c(CCC(=O)O)c1
InChIInChI=1S/C16H22O6/c1-2-21-16(20)5-3-4-10-22-13-7-8-14(17)12(11-13)6-9-15(18)19/h7-8,11,17H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyWIYALGNIDRPRHS-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.52
Rot. Bonds10

About 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid

3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid (PubChem CID 19921943) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
PubChem CID19921943
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
SMILESCCOC(=O)CCCCOc1ccc(O)c(CCC(=O)O)c1
InChIInChI=1S/C16H22O6/c1-2-21-16(20)5-3-4-10-22-13-7-8-14(17)12(11-13)6-9-15(18)19/h7-8,11,17H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyWIYALGNIDRPRHS-UHFFFAOYSA-N
XLogP2.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
2-butyl-4-dodecoxyphenol
CID 70607238
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]propanoic acid
CID 67735917
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid (CID 19921943) is 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid is CCOC(=O)CCCCOc1ccc(O)c(CCC(=O)O)c1.
What is the InChIKey of 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid?
The InChIKey is WIYALGNIDRPRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-2-21-16(20)5-3-4-10-22-13-7-8-14(17)12(11-13)6-9-15(18)19/h7-8,11,17H,2-6,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid?
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 19921943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).