(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid

C15H16O5 — CID 134640761

IUPAC(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)c1cccc(/C=C/C(=O)O)c1CC(C)=O
InChIInChI=1S/C15H16O5/c1-3-20-15(19)12-6-4-5-11(7-8-14(17)18)13(12)9-10(2)16/h4-8H,3,9H2,1-2H3,(H,17,18)/b8-7+
InChIKeyQNVYXAOBFHUDTL-BQYQJAHWSA-N
MW276.29 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 134640761) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID134640761
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)c1cccc(/C=C/C(=O)O)c1CC(C)=O
InChIInChI=1S/C15H16O5/c1-3-20-15(19)12-6-4-5-11(7-8-14(17)18)13(12)9-10(2)16/h4-8H,3,9H2,1-2H3,(H,17,18)/b8-7+
InChIKeyQNVYXAOBFHUDTL-BQYQJAHWSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl 2-ethylbenzoate
CID 162337312
(E)-3-[3-bromo-2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625125
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
CID 167069494
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
ethyl 3-formyl-2-(2-oxopropyl)azulene-1-carboxylate
CID 102293863
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid (CID 134640761) is (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid is CCOC(=O)c1cccc(/C=C/C(=O)O)c1CC(C)=O.
What is the InChIKey of (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is QNVYXAOBFHUDTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-20-15(19)12-6-4-5-11(7-8-14(17)18)13(12)9-10(2)16/h4-8H,3,9H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134640761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).