[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate

C15H18O4 — CID 54422607

IUPAC[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C=CC(=O)OCC)cc1
InChIInChI=1S/C15H18O4/c1-3-5-15(17)19-13-9-6-12(7-10-13)8-11-14(16)18-4-2/h6-11H,3-5H2,1-2H3
InChIKeyWBWBFAYVHBKQFX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.97
Rot. Bonds6

About [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate

[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate (PubChem CID 54422607) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate.

Molecular Properties

Compound Name[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
PubChem CID54422607
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C=CC(=O)OCC)cc1
InChIInChI=1S/C15H18O4/c1-3-5-15(17)19-13-9-6-12(7-10-13)8-11-14(16)18-4-2/h6-11H,3-5H2,1-2H3
InChIKeyWBWBFAYVHBKQFX-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
CID 90323608
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
CID 123656954
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate?
The IUPAC name of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate (CID 54422607) is [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate.
What is the SMILES notation for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate?
The canonical SMILES for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate is CCCC(=O)Oc1ccc(C=CC(=O)OCC)cc1.
What is the InChIKey of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate?
The InChIKey is WBWBFAYVHBKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-5-15(17)19-13-9-6-12(7-10-13)8-11-14(16)18-4-2/h6-11H,3-5H2,1-2H3.
What are the key properties of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate?
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate has a molecular weight of 262.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate is sourced from PubChem (CID 54422607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).