3-[4-(1-hydroxypropyl)phenyl]propanoic acid

C12H16O3 — CID 105461698

IUPAC3-[4-(1-hydroxypropyl)phenyl]propanoic acid
SMILESCCC(O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-4,6-7,11,13H,2,5,8H2,1H3,(H,14,15)
InChIKeyUIWZGIHYRXVZEB-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.15
Rot. Bonds5

About 3-[4-(1-hydroxypropyl)phenyl]propanoic acid

3-[4-(1-hydroxypropyl)phenyl]propanoic acid (PubChem CID 105461698) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[4-(1-hydroxypropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-hydroxypropyl)phenyl]propanoic acid
PubChem CID105461698
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-[4-(1-hydroxypropyl)phenyl]propanoic acid
SMILESCCC(O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H16O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-4,6-7,11,13H,2,5,8H2,1H3,(H,14,15)
InChIKeyUIWZGIHYRXVZEB-UHFFFAOYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
CID 66512477
1-[4-[1-[4-(1-hydroxypropyl)phenyl]propyl]phenyl]propan-1-ol
CID 174900127
1-[4-(aminomethyl)phenyl]propan-1-ol
CID 22716491
1-[4-(chloromethyl)phenyl]propan-1-ol
CID 18423117
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
1-[4-(4-hexylphenyl)phenyl]propan-1-ol
CID 19979106
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxypropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-hydroxypropyl)phenyl]propanoic acid (CID 105461698) is 3-[4-(1-hydroxypropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-hydroxypropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-hydroxypropyl)phenyl]propanoic acid is CCC(O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(1-hydroxypropyl)phenyl]propanoic acid?
The InChIKey is UIWZGIHYRXVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-4,6-7,11,13H,2,5,8H2,1H3,(H,14,15).
What are the key properties of 3-[4-(1-hydroxypropyl)phenyl]propanoic acid?
3-[4-(1-hydroxypropyl)phenyl]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxypropyl)phenyl]propanoic acid is sourced from PubChem (CID 105461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).