(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid

C13H14O3 — CID 70528432

IUPAC(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid
SMILESC=COC(C)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H14O3/c1-3-16-10(2)12-7-5-4-6-11(12)8-9-13(14)15/h3-10H,1H2,2H3,(H,14,15)/b9-8+
InChIKeyZMPYVPFZTQUVES-CMDGGOBGSA-N
MW218.25 g/mol
LogP3.01
Rot. Bonds5

About (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid (PubChem CID 70528432) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid
PubChem CID70528432
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid
SMILESC=COC(C)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C13H14O3/c1-3-16-10(2)12-7-5-4-6-11(12)8-9-13(14)15/h3-10H,1H2,2H3,(H,14,15)/b9-8+
InChIKeyZMPYVPFZTQUVES-CMDGGOBGSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813
(E)-3-[2-(2-ethenylphenyl)phenyl]prop-2-enoic acid
CID 68869387
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
ethenyl acetate;3-(2-methoxyphenyl)prop-2-enoic acid
CID 174790356
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
3-(2-prop-2-enoyloxyphenyl)prop-2-enoic acid
CID 57198834
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 115957179

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid (CID 70528432) is (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid is C=COC(C)c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZMPYVPFZTQUVES-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-16-10(2)12-7-5-4-6-11(12)8-9-13(14)15/h3-10H,1H2,2H3,(H,14,15)/b9-8+.
What are the key properties of (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70528432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).