2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid

C13H16O3 — CID 54496250

IUPAC2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccccc1CC(C)O)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(15)16)7-11-5-3-4-6-12(11)8-10(2)14/h3-6,10,14H,1,7-8H2,2H3,(H,15,16)
InChIKeyXZHYWFFCHFNGAY-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.79
Rot. Bonds5

About 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid

2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid (PubChem CID 54496250) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
PubChem CID54496250
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccccc1CC(C)O)C(=O)O
InChIInChI=1S/C13H16O3/c1-9(13(15)16)7-11-5-3-4-6-12(11)8-10(2)14/h3-6,10,14H,1,7-8H2,2H3,(H,15,16)
InChIKeyXZHYWFFCHFNGAY-UHFFFAOYSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
CID 157160595
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-(naphthalen-1-ylmethyl)prop-2-enoic acid
CID 10059024
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
CID 66674640
2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 162921751
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
CID 115112921
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
1-[2-(2-hydroxypropyl)phenyl]-1-methylurea
CID 117297750
1,2-diethylbenzene;2-methylidenepropanedioic acid
CID 174498870

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid (CID 54496250) is 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid is C=C(Cc1ccccc1CC(C)O)C(=O)O.
What is the InChIKey of 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid?
The InChIKey is XZHYWFFCHFNGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(13(15)16)7-11-5-3-4-6-12(11)8-10(2)14/h3-6,10,14H,1,7-8H2,2H3,(H,15,16).
What are the key properties of 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid?
2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 54496250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).