3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid

C14H18O3 — CID 175600586

IUPAC3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
SMILESCCOC(C)(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-17-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyZHFCWDXQDWCLLM-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.06
Rot. Bonds5

About 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid

3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 175600586) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
PubChem CID175600586
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
SMILESCCOC(C)(C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-17-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyZHFCWDXQDWCLLM-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
CID 175386431
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid (CID 175600586) is 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid is CCOC(C)(C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZHFCWDXQDWCLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid?
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175600586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).