2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid

C14H16O3 — CID 141043575

IUPAC2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid
SMILESCC(O)CC#Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H16O3/c1-10(15)4-3-5-12-6-8-13(9-7-12)11(2)14(16)17/h6-11,15H,4H2,1-2H3,(H,16,17)
InChIKeyYCALFHRHWWNLGU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds3

About 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid

2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid (PubChem CID 141043575) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid
PubChem CID141043575
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid
SMILESCC(O)CC#Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H16O3/c1-10(15)4-3-5-12-6-8-13(9-7-12)11(2)14(16)17/h6-11,15H,4H2,1-2H3,(H,16,17)
InChIKeyYCALFHRHWWNLGU-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2S)-2-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]propanoic acid
CID 15941789
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid (CID 141043575) is 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid is CC(O)CC#Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid?
The InChIKey is YCALFHRHWWNLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(15)4-3-5-12-6-8-13(9-7-12)11(2)14(16)17/h6-11,15H,4H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid?
2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 141043575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).