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

C13H14O3 — CID 169460788

IUPAC3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-9(2)13(16)11-6-3-10(4-7-11)5-8-12(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyLWKXHYBKRLLYNE-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.62
Rot. Bonds4

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

3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid (PubChem CID 169460788) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
PubChem CID169460788
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H14O3/c1-9(2)13(16)11-6-3-10(4-7-11)5-8-12(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyLWKXHYBKRLLYNE-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.62
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-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
CID 18348041
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid (CID 169460788) is 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid is CC(C)C(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid?
The InChIKey is LWKXHYBKRLLYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(2)13(16)11-6-3-10(4-7-11)5-8-12(14)15/h3-9H,1-2H3,(H,14,15).
What are the key properties of 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid?
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169460788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).