2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate

C16H14O6 — CID 54389925

IUPAC2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate
SMILESO=CCOC(=O)C=Cc1ccc(C=CC(=O)OCC=O)cc1
InChIInChI=1S/C16H14O6/c17-9-11-21-15(19)7-5-13-1-2-14(4-3-13)6-8-16(20)22-12-10-18/h1-10H,11-12H2
InChIKeyVFXGXSQBYVBLLB-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.20
Rot. Bonds8

About 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate

2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate (PubChem CID 54389925) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate
PubChem CID54389925
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate
SMILESO=CCOC(=O)C=Cc1ccc(C=CC(=O)OCC=O)cc1
InChIInChI=1S/C16H14O6/c17-9-11-21-15(19)7-5-13-1-2-14(4-3-13)6-8-16(20)22-12-10-18/h1-10H,11-12H2
InChIKeyVFXGXSQBYVBLLB-UHFFFAOYSA-N
XLogP1.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate (CID 54389925) is 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate is O=CCOC(=O)C=Cc1ccc(C=CC(=O)OCC=O)cc1.
What is the InChIKey of 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is VFXGXSQBYVBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c17-9-11-21-15(19)7-5-13-1-2-14(4-3-13)6-8-16(20)22-12-10-18/h1-10H,11-12H2.
What are the key properties of 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate?
2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 302.28 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54389925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).