(E)-3-(4-propanoylphenyl)prop-2-enoic acid

C12H12O3 — CID 18348058

IUPAC(E)-3-(4-propanoylphenyl)prop-2-enoic acid
SMILESCCC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-5+
InChIKeyXLSSLIFYWBFOCW-VMPITWQZSA-N
MW204.22 g/mol
LogP2.38
Rot. Bonds4

About (E)-3-(4-propanoylphenyl)prop-2-enoic acid

(E)-3-(4-propanoylphenyl)prop-2-enoic acid (PubChem CID 18348058) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (E)-3-(4-propanoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-propanoylphenyl)prop-2-enoic acid
PubChem CID18348058
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(E)-3-(4-propanoylphenyl)prop-2-enoic acid
SMILESCCC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H12O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-5+
InChIKeyXLSSLIFYWBFOCW-VMPITWQZSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.38
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

N-hydroxy-3-(4-propanoylphenyl)prop-2-enamide
CID 141299879
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
(E)-but-2-enedioic acid;1-phenylpropan-1-one
CID 172758330
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
CID 175386431
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
ethanol;3-phenylprop-2-enoic acid
CID 158830805
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propanoylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-propanoylphenyl)prop-2-enoic acid (CID 18348058) is (E)-3-(4-propanoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-propanoylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-propanoylphenyl)prop-2-enoic acid is CCC(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-propanoylphenyl)prop-2-enoic acid?
The InChIKey is XLSSLIFYWBFOCW-VMPITWQZSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-11(13)10-6-3-9(4-7-10)5-8-12(14)15/h3-8H,2H2,1H3,(H,14,15)/b8-5+.
What are the key properties of (E)-3-(4-propanoylphenyl)prop-2-enoic acid?
(E)-3-(4-propanoylphenyl)prop-2-enoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propanoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 18348058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).