3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid

C17H24O6 — CID 19921940

IUPAC3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCCCCO)c(CCC(=O)O)c1
InChIInChI=1S/C17H24O6/c18-10-2-1-3-11-23-15-7-4-13(5-8-16(19)20)12-14(15)6-9-17(21)22/h4,7,12,18H,1-3,5-6,8-11H2,(H,19,20)(H,21,22)
InChIKeyDAADRQZEMUVJCK-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.26
Rot. Bonds12

About 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid

3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid (PubChem CID 19921940) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
PubChem CID19921940
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCCCCO)c(CCC(=O)O)c1
InChIInChI=1S/C17H24O6/c18-10-2-1-3-11-23-15-7-4-13(5-8-16(19)20)12-14(15)6-9-17(21)22/h4,7,12,18H,1-3,5-6,8-11H2,(H,19,20)(H,21,22)
InChIKeyDAADRQZEMUVJCK-UHFFFAOYSA-N
XLogP2.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
2-[3-(hydroxymethyl)-4-(11-hydroxyundecoxy)phenyl]acetonitrile
CID 90277010
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate
CID 141231282
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid (CID 19921940) is 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(OCCCCCO)c(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid?
The InChIKey is DAADRQZEMUVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c18-10-2-1-3-11-23-15-7-4-13(5-8-16(19)20)12-14(15)6-9-17(21)22/h4,7,12,18H,1-3,5-6,8-11H2,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid?
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid has a molecular weight of 324.37 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid is sourced from PubChem (CID 19921940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).