[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate

C28H38O5 — CID 11113197

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H38O5/c1-4-5-6-7-8-9-10-11-15-18-26(29)33-28(27(30)22-16-13-12-14-17-22)23-19-24(31-2)21-25(20-23)32-3/h12-14,16-17,19-21,28H,4-11,15,18H2,1-3H3
InChIKeyHHZOOSJMCCKTOD-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.09
Rot. Bonds16

About [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate (PubChem CID 11113197) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate
PubChem CID11113197
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H38O5/c1-4-5-6-7-8-9-10-11-15-18-26(29)33-28(27(30)22-16-13-12-14-17-22)23-19-24(31-2)21-25(20-23)32-3/h12-14,16-17,19-21,28H,4-11,15,18H2,1-3H3
InChIKeyHHZOOSJMCCKTOD-UHFFFAOYSA-N
XLogP7.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate (CID 11113197) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate is CCCCCCCCCCCC(=O)OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate?
The InChIKey is HHZOOSJMCCKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-4-5-6-7-8-9-10-11-15-18-26(29)33-28(27(30)22-16-13-12-14-17-22)23-19-24(31-2)21-25(20-23)32-3/h12-14,16-17,19-21,28H,4-11,15,18H2,1-3H3.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate has a molecular weight of 454.61 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] dodecanoate is sourced from PubChem (CID 11113197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).