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

C13H14O3 — CID 134615397

IUPAC(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
SMILESCCC(=O)c1cc(C)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14O3/c1-3-12(14)11-8-9(2)4-5-10(11)6-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-6+
InChIKeyYGQKQMZTZNAJHK-VOTSOKGWSA-N
MW218.25 g/mol
LogP2.69
Rot. Bonds4

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

(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid (PubChem CID 134615397) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
PubChem CID134615397
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
SMILESCCC(=O)c1cc(C)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14O3/c1-3-12(14)11-8-9(2)4-5-10(11)6-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-6+
InChIKeyYGQKQMZTZNAJHK-VOTSOKGWSA-N
XLogP2.69
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 ≤ 52.69
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-[2-(2-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134617029
2-(4-methyl-2-propanoylphenyl)acetic acid
CID 134628481
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[2-(3-bromopropanoyl)-5-methylphenyl]prop-2-enoic acid
CID 118808172
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid (CID 134615397) is (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid is CCC(=O)c1cc(C)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid?
The InChIKey is YGQKQMZTZNAJHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-12(14)11-8-9(2)4-5-10(11)6-7-13(15)16/h4-8H,3H2,1-2H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid?
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 134615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).