methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate

C15H18O4 — CID 102577172

IUPACmethyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
SMILESCCOC(=O)/C=C/c1ccccc1CCC(=O)OC
InChIInChI=1S/C15H18O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h4-7,9,11H,3,8,10H2,1-2H3/b11-9+
InChIKeyGPNSIKCPQMFGNR-PKNBQFBNSA-N
MW262.31 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate

methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate (PubChem CID 102577172) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
PubChem CID102577172
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
SMILESCCOC(=O)/C=C/c1ccccc1CCC(=O)OC
InChIInChI=1S/C15H18O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h4-7,9,11H,3,8,10H2,1-2H3/b11-9+
InChIKeyGPNSIKCPQMFGNR-PKNBQFBNSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
(E)-3-[2-(3-ethoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641850
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
CID 169482244
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate (CID 102577172) is methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate is CCOC(=O)/C=C/c1ccccc1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate?
The InChIKey is GPNSIKCPQMFGNR-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-19-15(17)11-9-13-7-5-4-6-12(13)8-10-14(16)18-2/h4-7,9,11H,3,8,10H2,1-2H3/b11-9+.
What are the key properties of methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate?
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate has a molecular weight of 262.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate is sourced from PubChem (CID 102577172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).