3-[2-(5-hydroxypentyl)phenyl]propanoic acid

C14H20O3 — CID 19921971

IUPAC3-[2-(5-hydroxypentyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CCCCCO
InChIInChI=1S/C14H20O3/c15-11-5-1-2-6-12-7-3-4-8-13(12)9-10-14(16)17/h3-4,7-8,15H,1-2,5-6,9-11H2,(H,16,17)
InChIKeyQGFITKAFSYHXFJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.41
Rot. Bonds8

About 3-[2-(5-hydroxypentyl)phenyl]propanoic acid

3-[2-(5-hydroxypentyl)phenyl]propanoic acid (PubChem CID 19921971) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[2-(5-hydroxypentyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-hydroxypentyl)phenyl]propanoic acid
PubChem CID19921971
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[2-(5-hydroxypentyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CCCCCO
InChIInChI=1S/C14H20O3/c15-11-5-1-2-6-12-7-3-4-8-13(12)9-10-14(16)17/h3-4,7-8,15H,1-2,5-6,9-11H2,(H,16,17)
InChIKeyQGFITKAFSYHXFJ-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
N-[2-(4-hydroxybutyl)phenyl]acetamide
CID 105460610
carbonic acid;1,2-dioctylbenzene
CID 174715227
5-(2-iodophenyl)pentan-1-ol
CID 54534561
carbonic acid;1,2-dihexylbenzene
CID 174444225
3-(2-fluorophenyl)propanoic acid
CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-hydroxypentyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(5-hydroxypentyl)phenyl]propanoic acid (CID 19921971) is 3-[2-(5-hydroxypentyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(5-hydroxypentyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(5-hydroxypentyl)phenyl]propanoic acid is O=C(O)CCc1ccccc1CCCCCO.
What is the InChIKey of 3-[2-(5-hydroxypentyl)phenyl]propanoic acid?
The InChIKey is QGFITKAFSYHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-11-5-1-2-6-12-7-3-4-8-13(12)9-10-14(16)17/h3-4,7-8,15H,1-2,5-6,9-11H2,(H,16,17).
What are the key properties of 3-[2-(5-hydroxypentyl)phenyl]propanoic acid?
3-[2-(5-hydroxypentyl)phenyl]propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-hydroxypentyl)phenyl]propanoic acid is sourced from PubChem (CID 19921971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).