2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate

C13H14O3 — CID 55304934

IUPAC2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-10-3-5-12(6-4-10)7-8-13(15)16-9-11(2)14/h3-8H,9H2,1-2H3/b8-7+
InChIKeyQWDPDPWZKTURHL-BQYQJAHWSA-N
MW218.25 g/mol
LogP2.14
Rot. Bonds4

About 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate

2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 55304934) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID55304934
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H14O3/c1-10-3-5-12(6-4-10)7-8-13(15)16-9-11(2)14/h3-8H,9H2,1-2H3/b8-7+
InChIKeyQWDPDPWZKTURHL-BQYQJAHWSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55305010
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187398
trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
CID 23459285
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187358
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 55304934) is 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate is CC(=O)COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is QWDPDPWZKTURHL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-3-5-12(6-4-10)7-8-13(15)16-9-11(2)14/h3-8H,9H2,1-2H3/b8-7+.
What are the key properties of 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate?
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 55304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).