1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate

C28H42O6 — CID 70123750

IUPAC1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)OC(=O)/C=C/c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H42O6/c1-6-9-10-11-12-13-14-15-16-27(34-28(30)22(4)5)33-26(29)20-18-23-17-19-24(31-7-2)25(21-23)32-8-3/h17-21,27H,4,6-16H2,1-3,5H3/b20-18+
InChIKeyUIJFHCCFKGIIGI-CZIZESTLSA-N
MW474.64 g/mol
LogP7.02
Rot. Bonds18

About 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate

1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate (PubChem CID 70123750) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate
PubChem CID70123750
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCC)OC(=O)/C=C/c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H42O6/c1-6-9-10-11-12-13-14-15-16-27(34-28(30)22(4)5)33-26(29)20-18-23-17-19-24(31-7-2)25(21-23)32-8-3/h17-21,27H,4,6-16H2,1-3,5H3/b20-18+
InChIKeyUIJFHCCFKGIIGI-CZIZESTLSA-N
XLogP7.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071669
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6071334
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate?
The IUPAC name of 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate (CID 70123750) is 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCC)OC(=O)/C=C/c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate?
The InChIKey is UIJFHCCFKGIIGI-CZIZESTLSA-N. The full InChI is InChI=1S/C28H42O6/c1-6-9-10-11-12-13-14-15-16-27(34-28(30)22(4)5)33-26(29)20-18-23-17-19-24(31-7-2)25(21-23)32-8-3/h17-21,27H,4,6-16H2,1-3,5H3/b20-18+.
What are the key properties of 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate?
1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate has a molecular weight of 474.64 g/mol, XLogP of 7.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyundecyl 2-methylprop-2-enoate is sourced from PubChem (CID 70123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).