3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid

C25H32O6 — CID 54012776

IUPAC3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(CCC(=O)O)cc1-c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C25H32O6/c1-2-3-4-5-6-15-31-23-12-8-19(10-14-25(29)30)17-21(23)20-16-18(7-11-22(20)26)9-13-24(27)28/h7-8,11-12,16-17,26H,2-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyKTNQWXZHUDFZND-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.44
Rot. Bonds14

About 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid

3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 54012776) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
PubChem CID54012776
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(CCC(=O)O)cc1-c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C25H32O6/c1-2-3-4-5-6-15-31-23-12-8-19(10-14-25(29)30)17-21(23)20-16-18(7-11-22(20)26)9-13-24(27)28/h7-8,11-12,16-17,26H,2-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyKTNQWXZHUDFZND-UHFFFAOYSA-N
XLogP5.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.44
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

4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
CID 54494759
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
CID 161403308
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
2,3-dihydroxy-6-octoxybenzoic acid
CID 69498845
4-nonoxybenzene-1,3-diol
CID 66563301

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid (CID 54012776) is 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid is CCCCCCCOc1ccc(CCC(=O)O)cc1-c1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is KTNQWXZHUDFZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-2-3-4-5-6-15-31-23-12-8-19(10-14-25(29)30)17-21(23)20-16-18(7-11-22(20)26)9-13-24(27)28/h7-8,11-12,16-17,26H,2-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 54012776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).