(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid

C13H14O4 — CID 83970249

IUPAC(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
SMILESCC(C)OC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-9(2)17-13(16)11-5-3-4-10(8-11)6-7-12(14)15/h3-9H,1-2H3,(H,14,15)/b7-6+
InChIKeyPNEQCHRDTVTESJ-VOTSOKGWSA-N
MW234.25 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid

(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid (PubChem CID 83970249) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
PubChem CID83970249
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
SMILESCC(C)OC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-9(2)17-13(16)11-5-3-4-10(8-11)6-7-12(14)15/h3-9H,1-2H3,(H,14,15)/b7-6+
InChIKeyPNEQCHRDTVTESJ-VOTSOKGWSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-propan-2-yloxycarbonylphenyl)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-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate
CID 170877625
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
(Z)-3-phenylprop-2-enoic acid
CID 5372954
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930375
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid (CID 83970249) is (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid is CC(C)OC(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is PNEQCHRDTVTESJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(2)17-13(16)11-5-3-4-10(8-11)6-7-12(14)15/h3-9H,1-2H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid?
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83970249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).