3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid

C12H14O4 — CID 54269317

IUPAC3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
SMILESCC(O)COc1ccccc1C=CC(=O)O
InChIInChI=1S/C12H14O4/c1-9(13)8-16-11-5-3-2-4-10(11)6-7-12(14)15/h2-7,9,13H,8H2,1H3,(H,14,15)
InChIKeyRJAINFDFPQOJRB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.54
Rot. Bonds5

About 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid

3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid (PubChem CID 54269317) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
PubChem CID54269317
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
SMILESCC(O)COc1ccccc1C=CC(=O)O
InChIInChI=1S/C12H14O4/c1-9(13)8-16-11-5-3-2-4-10(11)6-7-12(14)15/h2-7,9,13H,8H2,1H3,(H,14,15)
InChIKeyRJAINFDFPQOJRB-UHFFFAOYSA-N
XLogP1.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]prop-2-enoic acid
CID 175151116
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid (CID 54269317) is 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid is CC(O)COc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid?
The InChIKey is RJAINFDFPQOJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)8-16-11-5-3-2-4-10(11)6-7-12(14)15/h2-7,9,13H,8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid?
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54269317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).