ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate

C24H34O5 — CID 91569835

IUPACethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate
SMILESCCCCCC=Cc1cccc(OCCCC(=O)OCC)c1C=CC(=O)OCC
InChIInChI=1S/C24H34O5/c1-4-7-8-9-10-13-20-14-11-15-22(21(20)17-18-24(26)28-6-3)29-19-12-16-23(25)27-5-2/h10-11,13-15,17-18H,4-9,12,16,19H2,1-3H3
InChIKeyXEAREDQEXXWNJI-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.58
Rot. Bonds14

About ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate

ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate (PubChem CID 91569835) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate
PubChem CID91569835
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Nameethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate
SMILESCCCCCC=Cc1cccc(OCCCC(=O)OCC)c1C=CC(=O)OCC
InChIInChI=1S/C24H34O5/c1-4-7-8-9-10-13-20-14-11-15-22(21(20)17-18-24(26)28-6-3)29-19-12-16-23(25)27-5-2/h10-11,13-15,17-18H,4-9,12,16,19H2,1-3H3
InChIKeyXEAREDQEXXWNJI-UHFFFAOYSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl 2-hexadec-1-enylbenzoate
CID 57037855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate (CID 91569835) is ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate is CCCCCC=Cc1cccc(OCCCC(=O)OCC)c1C=CC(=O)OCC.
What is the InChIKey of ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate?
The InChIKey is XEAREDQEXXWNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-4-7-8-9-10-13-20-14-11-15-22(21(20)17-18-24(26)28-6-3)29-19-12-16-23(25)27-5-2/h10-11,13-15,17-18H,4-9,12,16,19H2,1-3H3.
What are the key properties of ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate?
ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate has a molecular weight of 402.53 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate is sourced from PubChem (CID 91569835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).